1-[benzyl(propan-2-yl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 281023
• Molecular Formular: C15H20IN3O
• Molecular Mass: 385.24327
• Monoisotopic Mass: 385.06511028
• SMILES: n1(C(=O)N(Cc2ccccc2)C(C)C)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N(C(C)C)Cc1ccccc1.[I-]
• InChI: InChI=1S/C15H20N3O.HI/c1-13(2)18(11-14-7-5-4-6-8-14)15(19)17-10-9-16(3)12-17;/h4-10,12-13H,11H2,1-3H3;1H/q+1;/p-1
• InChIKey: UPOUOIKTXRNLDI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(propan-2-yl)carbamoyl]-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-[benzyl(isopropyl)carbamoyl]-1-methylimidazol-1-ium iodide
• Synonyms: 1-{[benzyl(isopropyl)amino]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099765
• PubChem SID: 180666554
• PubChem CID: 43327966

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.7620808
• LogD (pH = 7.4): -1.7620807
• Log P: -1.7620807
• Molar Refractivity: 75.4764 cm^3
• Polarizability: 29.137661 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.913921
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.981

Product Information

• Purity: 95%