2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate

C9H15F3N2O3S — CID 118061897

IUPAC2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCC[n+]1cc[nH]c1CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.CHF3O3S/c1-3-6-10-7-5-9-8(10)4-2;2-1(3,4)8(5,6)7/h5,7H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyQPVXTUFIHVXMPA-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.33
Rot. Bonds3

About 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate

2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 118061897) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID118061897
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCC[n+]1cc[nH]c1CC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.CHF3O3S/c1-3-6-10-7-5-9-8(10)4-2;2-1(3,4)8(5,6)7/h5,7H,3-4,6H2,1-2H3;(H,5,6,7)
InChIKeyQPVXTUFIHVXMPA-UHFFFAOYSA-N
XLogP1.33
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 11750474
1-Butyl-3-methylimidazolium trifluoromethanesulfonate
CID 2734246
1-Butyl-2,3-dimethylimidazolium Trifluoromethanesulfonate
CID 2734250
1-Ethyl-2,3-dimethylimidazolium triflate
CID 16210995
1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
Imidazole trifluoromethanesulfonate
CID 9837333
Imidazolium Trifluoromethanesulfonate
CID 15376521
1-Butyl-3-ethylimidazolium trifluoromethane sulfonate
CID 87169316
N-[3-(2,3-dimethylimidazol-3-ium-1-yl)propyl]-1,1,1-trifluoro-N-methylmethanesulfonamide chloride
CID 14868946
1,1,1-trifluoro-N-[1-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]butan-2-yl]methanesulfonamide chloride
CID 136001933
1,1,1-trifluoro-N-[1-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]propan-2-yl]methanesulfonamide chloride
CID 136001988
1,1,1-trifluoro-N-[5-[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]pentyl]methanesulfonamide chloride
CID 136001992

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 118061897) is 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCC[n+]1cc[nH]c1CC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is QPVXTUFIHVXMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.CHF3O3S/c1-3-6-10-7-5-9-8(10)4-2;2-1(3,4)8(5,6)7/h5,7H,3-4,6H2,1-2H3;(H,5,6,7).
What are the key properties of 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 288.29 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 118061897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).