https://scidata.unf.edu/facet/00011033
generated at: 2022-12-12 15:59:16.346511
version: 2

SciData JSON-LD chemical twin file for bis(trifluoromethylsulfonyl)azanide;1-methyl-3-prop-2-enylimidazol-1-ium
type: scidataFramework
uid: chalklab_chemtwin_DHMWATGUEVQTIY-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/DHMWATGUEVQTIY-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-3-prop-2-enylimidazol-1-ium
iupacname: bis(trifluoromethylsulfonyl)azanide;1-methyl-3-prop-2-enylimidazol-1-ium
formula: C9H11F6N3O4S2
molweight: 403.3
monoisotopicmass: 403.01
identifiers: identifier
descriptors: descriptor
molgraph: molgraph

identifier
type: IAO_0000578
inchi: InChI=1S/C7H11N2.C2F6NO4S2/c1-3-4-9-6-5-8(2)7-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3,5-7H,1,4H2,2H3;/q+1;-1
inchikey: DHMWATGUEVQTIY-UHFFFAOYSA-N
csmiles: C[N+]1=CN(CC=C)C=C1.FC(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
ismiles: C[N+]1=CN(C=C1)CC=C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
casrn: 655249-87-9
pubchem: 71310876
dsstox: DTXSID80746373

descriptor
type: CHEMINF_000123
heavy atom: 24
atom chiral: 0
bond chiral: 0
isotope atom: 0
h bond acceptor: 11
h bond donor: 0
rotatable bond: 4
covalent unit: 2
tautomers: -1
chemont: CHEMONTID:0000000
chemont: CHEMONTID:0000002
chemont: CHEMONTID:0000436
chemont: CHEMONTID:0000078
chemont: CHEMONTID:0002310
chemont: CHEMONTID:0002311
chemont: CHEMONTID:0000270
chemont: CHEMONTID:0000278
chemont: CHEMONTID:0001027
chemont: CHEMONTID:0001157
chemont: CHEMONTID:0001517
chemont: CHEMONTID:0003609
chemont: CHEMONTID:0003940
chemont: CHEMONTID:0004139
chemont: CHEMONTID:0004144
chemont: CHEMONTID:0004150
chemont: CHEMONTID:0004160

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: 3.4641
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

2
type: CHEBI_33250
element: element/1/
xcoord: 1.7320
ycoord: 0.8660
zcoord: 0.0000
singlebonds: 2
doublebonds: 2

3
type: CHEBI_33250
element: element/2/
xcoord: 5.1962
ycoord: 1.8660
zcoord: 0.0000
singlebonds: 1

4
type: CHEBI_33250
element: element/2/
xcoord: 3.8301
ycoord: 2.2320
zcoord: 0.0000
singlebonds: 1

5
type: CHEBI_33250
element: element/2/
xcoord: 4.8301
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 1

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

7
type: CHEBI_33250
element: element/2/
xcoord: 0.3660
ycoord: 0.5000
zcoord: 0.0000
singlebonds: 1

8
type: CHEBI_33250
element: element/2/
xcoord: 1.3660
ycoord: 2.2320
zcoord: 0.0000
singlebonds: 1

9
type: CHEBI_33250
element: element/3/
xcoord: 2.9641
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

10
type: CHEBI_33250
element: element/3/
xcoord: 3.9641
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

11
type: CHEBI_33250
element: element/3/
xcoord: 1.2320
ycoord: 0.0000
zcoord: 0.0000
doublebonds: 1

12
type: CHEBI_33250
element: element/3/
xcoord: 2.2320
ycoord: 1.7320
zcoord: 0.0000
doublebonds: 1

13
type: CHEBI_33250
element: element/4/
xcoord: 2.5049
ycoord: 7.0420
zcoord: 0.0000
singlebonds: 3

14
type: CHEBI_33250
element: element/4/
xcoord: 3.0049
ycoord: 8.5809
zcoord: 0.0000
singlebonds: 2
doublebonds: 1
charge: 1

15
type: CHEBI_33250
element: element/4/
xcoord: 2.5981
ycoord: 0.3660
zcoord: 0.0000
singlebonds: 2
charge: -1

16
type: CHEBI_33250
element: element/5/
xcoord: 3.3139
ycoord: 7.6298
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

17
type: CHEBI_33250
element: element/5/
xcoord: 2.5049
ycoord: 6.0420
zcoord: 0.0000
singlebonds: 4

18
type: CHEBI_33250
element: element/5/
xcoord: 1.6958
ycoord: 7.6298
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

19
type: CHEBI_33250
element: element/5/
xcoord: 2.0049
ycoord: 8.5809
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

20
type: CHEBI_33250
element: element/5/
xcoord: 3.5926
ycoord: 9.3899
zcoord: 0.0000
singlebonds: 4

21
type: CHEBI_33250
element: element/5/
xcoord: 1.6388
ycoord: 5.5420
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

22
type: CHEBI_33250
element: element/5/
xcoord: 4.3301
ycoord: 1.3660
zcoord: 0.0000
singlebonds: 4

23
type: CHEBI_33250
element: element/5/
xcoord: 0.8660
ycoord: 1.3660
zcoord: 0.0000
singlebonds: 4

24
type: CHEBI_33250
element: element/5/
xcoord: 1.6388
ycoord: 4.5420
zcoord: 0.0000
singlebonds: 2
doublebonds: 1

25
type: CHEBI_33250
element: element/6/
xcoord: 3.9035
ycoord: 7.4382
zcoord: 0.0000
singlebonds: 1

26
type: CHEBI_33250
element: element/6/
xcoord: 2.7169
ycoord: 5.4594
zcoord: 0.0000
singlebonds: 1

27
type: CHEBI_33250
element: element/6/
xcoord: 3.1154
ycoord: 6.1497
zcoord: 0.0000
singlebonds: 1

28
type: CHEBI_33250
element: element/6/
xcoord: 1.1062
ycoord: 7.4382
zcoord: 0.0000
singlebonds: 1

29
type: CHEBI_33250
element: element/6/
xcoord: 1.6404
ycoord: 9.0825
zcoord: 0.0000
singlebonds: 1

30
type: CHEBI_33250
element: element/6/
xcoord: 4.0942
ycoord: 9.0255
zcoord: 0.0000
singlebonds: 1

31
type: CHEBI_33250
element: element/6/
xcoord: 3.9571
ycoord: 9.8915
zcoord: 0.0000
singlebonds: 1

32
type: CHEBI_33250
element: element/6/
xcoord: 3.0911
ycoord: 9.7543
zcoord: 0.0000
singlebonds: 1

33
type: CHEBI_33250
element: element/6/
xcoord: 1.1019
ycoord: 5.8520
zcoord: 0.0000
singlebonds: 1

34
type: CHEBI_33250
element: element/6/
xcoord: 1.1019
ycoord: 4.2320
zcoord: 0.0000
singlebonds: 1

35
type: CHEBI_33250
element: element/6/
xcoord: 2.1758
ycoord: 4.2320
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/

3
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/15/

4
type: SIO_011118
order: 1
atoms: atom/1/
atoms: atom/22/

5
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/11/

6
type: SIO_011118
order: 2
atoms: atom/2/
atoms: atom/12/

7
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/15/

8
type: SIO_011118
order: 1
atoms: atom/2/
atoms: atom/23/

9
type: SIO_011118
order: 1
atoms: atom/3/
atoms: atom/22/

10
type: SIO_011118
order: 1
atoms: atom/4/
atoms: atom/22/

11
type: SIO_011118
order: 1
atoms: atom/5/
atoms: atom/22/

12
type: SIO_011118
order: 1
atoms: atom/6/
atoms: atom/23/

13
type: SIO_011118
order: 1
atoms: atom/7/
atoms: atom/23/

14
type: SIO_011118
order: 1
atoms: atom/8/
atoms: atom/23/

15
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/16/

16
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/17/

17
type: SIO_011118
order: 1
atoms: atom/13/
atoms: atom/18/

18
type: SIO_011118
order: 2
atoms: atom/14/
atoms: atom/16/

19
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/19/

20
type: SIO_011118
order: 1
atoms: atom/14/
atoms: atom/20/

21
type: SIO_011118
order: 1
atoms: atom/16/
atoms: atom/25/

22
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/21/

23
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/26/

24
type: SIO_011118
order: 1
atoms: atom/17/
atoms: atom/27/

25
type: SIO_011118
order: 2
atoms: atom/18/
atoms: atom/19/

26
type: SIO_011118
order: 1
atoms: atom/18/
atoms: atom/28/

27
type: SIO_011118
order: 1
atoms: atom/19/
atoms: atom/29/

28
type: SIO_011118
order: 1
atoms: atom/20/
atoms: atom/30/

29
type: SIO_011118
order: 1
atoms: atom/20/
atoms: atom/31/

30
type: SIO_011118
order: 1
atoms: atom/20/
atoms: atom/32/

31
type: SIO_011118
order: 2
atoms: atom/21/
atoms: atom/24/

32
type: SIO_011118
order: 1
atoms: atom/21/
atoms: atom/33/

33
type: SIO_011118
order: 1
atoms: atom/24/
atoms: atom/34/

34
type: SIO_011118
order: 1
atoms: atom/24/
atoms: atom/35/

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/