1-[benzyl(ethyl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 281022
• Molecular Formular: C14H18IN3O
• Molecular Mass: 371.21669
• Monoisotopic Mass: 371.04946021
• SMILES: n1(C(=O)N(Cc2ccccc2)CC)c[n+](cc1)C.[I-]
• Canonical SMILES: CCN(C(=O)n1cc[n+](c1)C)Cc1ccccc1.[I-]
• InChI: InChI=1S/C14H18N3O.HI/c1-3-16(11-13-7-5-4-6-8-13)14(18)17-10-9-15(2)12-17;/h4-10,12H,3,11H2,1-2H3;1H/q+1;/p-1
• InChIKey: WVXQNAPMOSAHEI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(ethyl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-[benzyl(ethyl)carbamoyl]-1-methylimidazol-1-ium iodide
• Synonyms: 1-{[benzyl(ethyl)amino]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099764
• PubChem SID: 180666553
• PubChem CID: 43327968

CALCULATED PROPERTIES

• Acid pKa: 17.914001
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.1786559
• LogD (pH = 7.4): -2.1786559
• Log P: -2.1786559
• Molar Refractivity: 71.0576 cm^3
• Polarizability: 27.294977 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.29

Product Information

• Purity: 95%