3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate

C13H18N2O2 — CID 57348718

IUPAC3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate
SMILESCCN1C=C[NH+](C)C1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H12N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-5H,3,6H2,1-2H3
InChIKeyADSJGMIRAPETOP-UHFFFAOYSA-N
MW234.30 g/mol
LogP-0.68
Rot. Bonds2

About 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate

3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate (PubChem CID 57348718) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate.

Molecular Properties

Compound Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate
PubChem CID57348718
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate
SMILESCCN1C=C[NH+](C)C1.O=C([O-])c1ccccc1
InChIInChI=1S/C7H6O2.C6H12N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-5H,3,6H2,1-2H3
InChIKeyADSJGMIRAPETOP-UHFFFAOYSA-N
XLogP-0.68
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate?
The IUPAC name of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate (CID 57348718) is 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate.
What is the SMILES notation for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate?
The canonical SMILES for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate is CCN1C=C[NH+](C)C1.O=C([O-])c1ccccc1.
What is the InChIKey of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate?
The InChIKey is ADSJGMIRAPETOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H12N2/c8-7(9)6-4-2-1-3-5-6;1-3-8-5-4-7(2)6-8/h1-5H,(H,8,9);4-5H,3,6H2,1-2H3.
What are the key properties of 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate?
3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate has a molecular weight of 234.30 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1,2-dihydroimidazol-1-ium benzoate is sourced from PubChem (CID 57348718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).