3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate

C8H13F3N2O3S — CID 134716239

IUPAC3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCn1c[n+](C)cc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.CHF3O3S/c1-4-9-6-8(3)5-7(9)2;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOVEYORYRKXGPST-UHFFFAOYSA-M
MW274.26 g/mol
LogP0.69
Rot. Bonds1

About 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate

3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate (PubChem CID 134716239) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate
PubChem CID134716239
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate
SMILESCCn1c[n+](C)cc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H13N2.CHF3O3S/c1-4-9-6-8(3)5-7(9)2;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyOVEYORYRKXGPST-UHFFFAOYSA-M
XLogP0.69
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.69
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 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate (CID 134716239) is 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate is CCn1c[n+](C)cc1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate?
The InChIKey is OVEYORYRKXGPST-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2.CHF3O3S/c1-4-9-6-8(3)5-7(9)2;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate?
3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate has a molecular weight of 274.26 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,4-dimethylimidazol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 134716239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).