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

• ChemBase ID: 281004
• Molecular Formular: C10H18IN3O
• Molecular Mass: 323.17389
• Monoisotopic Mass: 323.04946021
• SMILES: n1(C(=O)N(CCCC)C)c[n+](cc1)C.[I-]
• Canonical SMILES: CCCCN(C(=O)n1cc[n+](c1)C)C.[I-]
• InChI: InChI=1S/C10H18N3O.HI/c1-4-5-6-12(3)10(14)13-8-7-11(2)9-13;/h7-9H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: WHSSLWWNCHOEAP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099746
• PubChem SID: 180666535
• PubChem CID: 43145423

CALCULATED PROPERTIES

• Acid pKa: 17.914175
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.9360378
• LogD (pH = 7.4): -2.9360378
• Log P: -2.9360378
• Molar Refractivity: 55.57 cm^3
• Polarizability: 21.391346 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.484

Product Information

• Purity: 95%