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

C10H17F3N2O3S — CID 154703982

IUPAC3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H16N2.CHF3O3S/c1-2-3-4-5-7-11-8-6-10-9-11;2-1(3,4)8(5,6)7/h6,8-9H,2-5,7H2,1H3;(H,5,6,7)
InChIKeyDPNMVCCOGXCUJV-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.93
Rot. Bonds5

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

3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 154703982) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID154703982
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCCC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H16N2.CHF3O3S/c1-2-3-4-5-7-11-8-6-10-9-11;2-1(3,4)8(5,6)7/h6,8-9H,2-5,7H2,1H3;(H,5,6,7)
InChIKeyDPNMVCCOGXCUJV-UHFFFAOYSA-N
XLogP1.93
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 154703982) is 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCCCCC[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is DPNMVCCOGXCUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.CHF3O3S/c1-2-3-4-5-7-11-8-6-10-9-11;2-1(3,4)8(5,6)7/h6,8-9H,2-5,7H2,1H3;(H,5,6,7).
What are the key properties of 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 302.32 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 154703982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).