https://scidata.unf.edu/facet/00010733
generated at: 2022-12-12 15:32:09.483415
version: 2

SciData JSON-LD chemical twin file for bis(trifluoromethylsulfonyl)azanide;1-methyl-1-octylpyrrolidin-1-ium
type: scidataFramework
uid: chalklab_chemtwin_IZSJXAHBNZXKSK-UHFFFAOYSA-N
authors: 1
description: Metadata, identifiers, descriptors and molecular graph about a chemical substance
publisher: Chalk Research Laboratory, University of North Florida
version: 1.1
keywords: chemical twin
keywords: digital twin
keywords: chemical substance
permalink: https://scidata.unf.edu/tranche/chalklab/chemtwin/IZSJXAHBNZXKSK-UHFFFAOYSA-N.jsonld
toc: sdo:scientificData
toc: sdo:system
toc: sdo:compound
toc: dc:source
toc: dc:rights
ids: obo:IAO_0000578
ids: ss:CHEMINF_000123
ids: ss:CHEMINF_000022
ids: obo:NCIT_C1940
ids: obo:CHEBI_25555
ids: ss:SIO_011118
ids: obo:CHEBI_26833
ids: obo:CHEBI_24061
ids: obo:CHEBI_25805
ids: obo:CHEBI_27594
ids: obo:CHEBI_49637
scidata: scidata
sources: Chalk Research Group - SciData JSON-LD
rights: 1

1
type: author
name: Stuart Chalk
orcid: 0000-0002-0703-7776

scidata
type: scientificData
discipline: w3i:Chemistry
system: system

1
type: substance
name: bis(trifluoromethylsulfonyl)azanide;1-methyl-1-octylpyrrolidin-1-ium
iupacname: bis(trifluoromethylsulfonyl)azanide;1-methyl-1-octylpyrrolidin-1-ium
formula: C15H28F6N2O4S2
molweight: 478.5
monoisotopicmass: 478.139
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C13H28N.C2F6NO4S2/c1-3-4-5-6-7-8-11-14(2)12-9-10-13-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-13H2,1-2H3;/q+1;-1
inchikey: IZSJXAHBNZXKSK-UHFFFAOYSA-N
csmiles: CCCCCCCC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
ismiles: CCCCCCCC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
pubchem: 54613093

descriptor
type: CHEMINF_000123
heavy atom: 29
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 11
h bond donor: 0
rotatable bond: 9
covalent unit: 2
tautomers: -1

1
type: NCIT C1940
name: Sulfur
element: obo:CHEBI_26833

2
type: NCIT C1940
name: Fluorine
element: obo:CHEBI_24061

3
type: NCIT C1940
name: Oxygen
element: obo:CHEBI_25805

4
type: NCIT C1940
name: Nitrogen
element: obo:CHEBI_25555

5
type: NCIT C1940
name: Carbon
element: obo:CHEBI_27594

6
type: NCIT C1940
name: Hydrogen
element: obo:CHEBI_49637

1
type: CHEBI_33250
element: element/1/
xcoord: 5.0266
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 3.2946
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

3
type: CHEBI_33250
element: element/2/
xcoord: 6.7587
ycoord: 1.8660
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 5.3927
ycoord: 2.2320
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 6.3927
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 1

6
type: CHEBI_33250
element: element/2/
xcoord: 1.5626
ycoord: 1.8660
zcoord: 0.0000
singlebonds: 1

7
type: CHEBI_33250
element: element/2/
xcoord: 1.9286
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 1

8
type: CHEBI_33250
element: element/2/
xcoord: 2.9286
ycoord: 2.2320
zcoord: 0.0000
singlebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 4.5266
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 5.5266
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 2.7946
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 3.7946
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

13
type: CHEBI_33250
element: element/4/
xcoord: 6.9458
ycoord: 7.7505
zcoord: 0.0000
singlebonds: 4
charge: 1

14
type: CHEBI_33250
element: element/4/
xcoord: 4.1606
ycoord: 0.3660
zcoord: 0.0000
singlebonds: 2
charge: -1

15
type: CHEBI_33250
element: element/5/
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ycoord: 8.3383
zcoord: 0.0000
singlebonds: 4

16
type: CHEBI_33250
element: element/5/
xcoord: 6.1368
ycoord: 8.3383
zcoord: 0.0000
singlebonds: 4

17
type: CHEBI_33250
element: element/5/
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ycoord: 6.9415
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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ycoord: 9.2894
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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ycoord: 6.9415
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
element: element/5/
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ycoord: 7.0460
zcoord: 0.0000
singlebonds: 4

22
type: CHEBI_33250
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xcoord: 4.7757
ycoord: 6.2370
zcoord: 0.0000
singlebonds: 4

23
type: CHEBI_33250
element: element/5/
xcoord: 3.7812
ycoord: 6.3415
zcoord: 0.0000
singlebonds: 4

24
type: CHEBI_33250
element: element/5/
xcoord: 3.1934
ycoord: 5.5325
zcoord: 0.0000
singlebonds: 4

25
type: CHEBI_33250
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ycoord: 5.6370
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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xcoord: 1.6111
ycoord: 4.8280
zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 4

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type: CHEBI_33250
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xcoord: 8.0648
ycoord: 7.8014
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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xcoord: 5.5704
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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xcoord: 5.8268
ycoord: 7.8014
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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xcoord: 6.1872
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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type: CHEBI_33250
element: element/6/
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singlebonds: 1

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type: CHEBI_33250
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singlebonds: 1

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singlebonds: 1

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type: CHEBI_33250
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singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
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ycoord: 7.3178
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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xcoord: 5.3330
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
xcoord: 3.9521
ycoord: 6.9375
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
xcoord: 3.2240
ycoord: 6.6133
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
xcoord: 3.0225
ycoord: 4.9365
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
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xcoord: 3.7507
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zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
xcoord: 2.3698
ycoord: 6.2330
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
xcoord: 1.6417
ycoord: 5.9088
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
xcoord: 1.4402
ycoord: 4.2320
zcoord: 0.0000
singlebonds: 1

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type: CHEBI_33250
element: element/6/
xcoord: 2.1684
ycoord: 4.5562
zcoord: 0.0000
singlebonds: 1

55
type: CHEBI_33250
element: element/6/
xcoord: 0.6814
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zcoord: 0.0000
singlebonds: 1

56
type: CHEBI_33250
element: element/6/
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zcoord: 0.0000
singlebonds: 1

57
type: CHEBI_33250
element: element/6/
xcoord: 0.5518
ycoord: 4.3160
zcoord: 0.0000
singlebonds: 1

1
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/9/

2
type: SIO_011118
order: 2
atoms: atom/1/
atoms: atom/10/

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order: 2
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order: 1
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Chalk Research Group - SciData JSON-LD
type: source
url: https://scidata.unf.edu

1
type: rights
holder: Chalk Research Group - University of North Florida
license: https://creativecommons.org/licenses/by-nc/4.0/