2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)

C12H16F6N4O6S4 — CID 139158165

IUPAC2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCn1cc[n+](C)c1SSc1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N4S2.2CHF3O3S/c1-11-5-6-12(2)9(11)15-16-10-13(3)7-8-14(10)4;2*2-1(3,4)8(5,6)7/h5-8H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyOBQGQDXVZSEIMQ-UHFFFAOYSA-L
MW554.54 g/mol
LogP0.91
Rot. Bonds3

About 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)

2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 139158165) has the molecular formula C12H16F6N4O6S4 and a molecular weight of 554.54 g/mol. Its IUPAC name is 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID139158165
Molecular FormulaC12H16F6N4O6S4
Molecular Weight554.54 g/mol
Exact Mass553.99
IUPAC Name2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCn1cc[n+](C)c1SSc1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H16N4S2.2CHF3O3S/c1-11-5-6-12(2)9(11)15-16-10-13(3)7-8-14(10)4;2*2-1(3,4)8(5,6)7/h5-8H,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyOBQGQDXVZSEIMQ-UHFFFAOYSA-L
XLogP0.91
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate) (CID 139158165) is 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate) is Cn1cc[n+](C)c1SSc1n(C)cc[n+]1C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is OBQGQDXVZSEIMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N4S2.2CHF3O3S/c1-11-5-6-12(2)9(11)15-16-10-13(3)7-8-14(10)4;2*2-1(3,4)8(5,6)7/h5-8H,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate)?
2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 554.54 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethylimidazol-1-ium-2-yl)disulfanyl]-1,3-dimethylimidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139158165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).