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

• ChemBase ID: 281021
• Molecular Formular: C13H16IN3O
• Molecular Mass: 357.19011
• Monoisotopic Mass: 357.03381015
• SMILES: n1(C(=O)N(Cc2ccccc2)C)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N(Cc1ccccc1)C.[I-]
• InChI: InChI=1S/C13H16N3O.HI/c1-14-8-9-16(11-14)13(17)15(2)10-12-6-4-3-5-7-12;/h3-9,11H,10H2,1-2H3;1H/q+1;/p-1
• InChIKey: RUQFSBQDGQNXPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099763
• PubChem SID: 180666552
• PubChem CID: 43327964

CALCULATED PROPERTIES

• Acid pKa: 17.914083
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5354638
• LogD (pH = 7.4): -2.5354638
• Log P: -2.5354638
• Molar Refractivity: 66.309 cm^3
• Polarizability: 25.45286 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.819

Product Information

• Purity: 95%