1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate

C10H17F3N2O3S — CID 87169316

IUPAC1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(CC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2.CHF3O3S/c1-3-5-6-11-8-7-10(4-2)9-11;2-1(3,4)8(5,6)7/h7-9H,3-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXQAQPLGBGPCQFE-UHFFFAOYSA-M
MW302.32 g/mol
LogP1.65
Rot. Bonds4

About 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate

1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 87169316) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID87169316
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1ccn(CC)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H17N2.CHF3O3S/c1-3-5-6-11-8-7-10(4-2)9-11;2-1(3,4)8(5,6)7/h7-9H,3-6H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyXQAQPLGBGPCQFE-UHFFFAOYSA-M
XLogP1.65
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate (CID 87169316) is 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate is CCCC[n+]1ccn(CC)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is XQAQPLGBGPCQFE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.CHF3O3S/c1-3-5-6-11-8-7-10(4-2)9-11;2-1(3,4)8(5,6)7/h7-9H,3-6H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate?
1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 302.32 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87169316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).