1-ethyl-3-methylimidazol-3-ium benzoate

C13H16N2O2 — CID 11379267

IUPAC1-ethyl-3-methylimidazol-3-ium benzoate
SMILESCCn1cc[n+](C)c1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H11N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyFGMZQNBIGGTXKH-UHFFFAOYSA-M
MW232.28 g/mol
LogP0.38
Rot. Bonds2

About 1-ethyl-3-methylimidazol-3-ium benzoate

1-ethyl-3-methylimidazol-3-ium benzoate (PubChem CID 11379267) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium benzoate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium benzoate
PubChem CID11379267
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-ethyl-3-methylimidazol-3-ium benzoate
SMILESCCn1cc[n+](C)c1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H11N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyFGMZQNBIGGTXKH-UHFFFAOYSA-M
XLogP0.38
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium benzoate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium benzoate (CID 11379267) is 1-ethyl-3-methylimidazol-3-ium benzoate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium benzoate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium benzoate is CCn1cc[n+](C)c1.O=C([O-])c1ccccc1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium benzoate?
The InChIKey is FGMZQNBIGGTXKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O2.C6H11N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-6H,3H2,1-2H3/q;+1/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium benzoate?
1-ethyl-3-methylimidazol-3-ium benzoate has a molecular weight of 232.28 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium benzoate is sourced from PubChem (CID 11379267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).