[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium

C8H9F6N3O5S2+2 — CID 91806327

IUPAC[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC[n+]1ccn(CC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H8F6N3O5S2/c1-15-2-3-16(5-15)4-6(18)17(23(19,20)7(9,10)11)24(21,22)8(12,13)14/h2-3,5H,4H2,1H3/q+1/p+1
InChIKeyIDNWHFGQPQEXDL-UHFFFAOYSA-O
MW405.30 g/mol
LogP-0.02
Rot. Bonds4

About [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium

[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium (PubChem CID 91806327) has the molecular formula C8H9F6N3O5S2+2 and a molecular weight of 405.30 g/mol. Its IUPAC name is [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
PubChem CID91806327
Molecular FormulaC8H9F6N3O5S2+2
Molecular Weight405.30 g/mol
Exact Mass404.99
IUPAC Name[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium
SMILESC[n+]1ccn(CC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C8H8F6N3O5S2/c1-15-2-3-16(5-15)4-6(18)17(23(19,20)7(9,10)11)24(21,22)8(12,13)14/h2-3,5H,4H2,1H3/q+1/p+1
InChIKeyIDNWHFGQPQEXDL-UHFFFAOYSA-O
XLogP-0.02
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667
1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11258643
1-Ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 11731903
1-Heptyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 12184590
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Methyl-3-propylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12040508
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1-Ethyl-2,3-dimethylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 21932259

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium (CID 91806327) is [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium is C[n+]1ccn(CC(O)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is IDNWHFGQPQEXDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8F6N3O5S2/c1-15-2-3-16(5-15)4-6(18)17(23(19,20)7(9,10)11)24(21,22)8(12,13)14/h2-3,5H,4H2,1H3/q+1/p+1.
What are the key properties of [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium?
[1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 405.30 g/mol, XLogP of -0.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-2-(3-methylimidazol-3-ium-1-yl)ethylidene]-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 91806327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).