1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

C11H19F3N2O3S — CID 2734247

IUPAC1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H19N2.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRABFGPMWVQNDHI-UHFFFAOYSA-M
MW316.35 g/mol
LogP1.94
Rot. Bonds5

About 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate

1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (PubChem CID 2734247) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
PubChem CID2734247
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H19N2.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyRABFGPMWVQNDHI-UHFFFAOYSA-M
XLogP1.94
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

1-Ethyl-3-methylimidazolium methanesulfonate
CID 16211849
1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Hexyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide
CID 10411334
1-Hexyl-3-methylimidazolium chloride
CID 2734163
1-Hexyl-3-methylimidazolium Iodide
CID 12036651
1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide
CID 12040509
1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide
CID 12184591
1-Methyl-3-n-octylimidazolium Trifluoromethanesulfonate
CID 16212746
1-Ethyl-3-methylimidazolium trifluoromethanesulfonate
CID 2758874
1H-Imidazole, 1-hexyl-
CID 3015660
1-Hexyl-3-methylimidazolium bromide
CID 2734237
1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11212667

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate (CID 2734247) is 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is CCCCCCn1cc[n+](C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is RABFGPMWVQNDHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19N2.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;2-1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate?
1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 316.35 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2734247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).