3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

C11H19F3N2O3S — CID 171905299

IUPAC3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H18N2.CHF3O3S/c1-3-4-5-6-8-12-9-7-11-10(12)2;2-1(3,4)8(5,6)7/h7,9H,3-6,8H2,1-2H3;(H,5,6,7)
InChIKeyYFMXMVDULQIYRL-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.24
Rot. Bonds5

About 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 171905299) has the molecular formula C11H19F3N2O3S and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID171905299
Molecular FormulaC11H19F3N2O3S
Molecular Weight316.35 g/mol
Exact Mass316.11
IUPAC Name3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C10H18N2.CHF3O3S/c1-3-4-5-6-8-12-9-7-11-10(12)2;2-1(3,4)8(5,6)7/h7,9H,3-6,8H2,1-2H3;(H,5,6,7)
InChIKeyYFMXMVDULQIYRL-UHFFFAOYSA-N
XLogP2.24
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
fluoro-dioxido-oxo-λ5-phosphane;bis(3-hexyl-2-methyl-1H-imidazol-3-ium)
CID 157305144
methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
CID 118062745
1-dodecyl-4-methylpyridin-1-ium;trifluoromethanesulfonate
CID 171615379
butanoate;3-butyl-2-methyl-1H-imidazol-3-ium
CID 141354861
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
1-dodecyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bis(trifluoromethanesulfonate)
CID 141175726
1-ethyl-4-nonylpyridin-1-ium;trifluoromethanesulfonate
CID 126664994
3-propyl-1-undecylpyridin-1-ium;trifluoromethanesulfonate
CID 171615667
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
CID 87723092

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 171905299) is 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCCCCC[n+]1cc[nH]c1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is YFMXMVDULQIYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.CHF3O3S/c1-3-4-5-6-8-12-9-7-11-10(12)2;2-1(3,4)8(5,6)7/h7,9H,3-6,8H2,1-2H3;(H,5,6,7).
What are the key properties of 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 316.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171905299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).