2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate

C10H17F3N2O4S — CID 159291926

IUPAC2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(CCO)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2O.CHF3O3S/c1-2-3-4-10-5-6-11(9-10)7-8-12;2-1(3,4)8(5,6)7/h5-6,9,12H,2-4,7-8H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLAFSGTPUVMVDMR-UHFFFAOYSA-M
MW318.32 g/mol
LogP0.62
Rot. Bonds5

About 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate

2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate (PubChem CID 159291926) has the molecular formula C10H17F3N2O4S and a molecular weight of 318.32 g/mol. Its IUPAC name is 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate
PubChem CID159291926
Molecular FormulaC10H17F3N2O4S
Molecular Weight318.32 g/mol
Exact Mass318.09
IUPAC Name2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(CCO)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2O.CHF3O3S/c1-2-3-4-10-5-6-11(9-10)7-8-12;2-1(3,4)8(5,6)7/h5-6,9,12H,2-4,7-8H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyLAFSGTPUVMVDMR-UHFFFAOYSA-M
XLogP0.62
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
The IUPAC name of 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate (CID 159291926) is 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate.
What is the SMILES notation for 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
The canonical SMILES for 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate is CCCC[n+]1ccn(CCO)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
The InChIKey is LAFSGTPUVMVDMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2O.CHF3O3S/c1-2-3-4-10-5-6-11(9-10)7-8-12;2-1(3,4)8(5,6)7/h5-6,9,12H,2-4,7-8H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate?
2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate has a molecular weight of 318.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylimidazol-3-ium-1-yl)ethanol;trifluoromethanesulfonate is sourced from PubChem (CID 159291926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).