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

• ChemBase ID: 280996
• Molecular Formular: C12H20IN3O
• Molecular Mass: 349.21117
• Monoisotopic Mass: 349.06511028
• SMILES: n1(C(=O)N(C2CCCCC2)C)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N(C1CCCCC1)C.[I-]
• InChI: InChI=1S/C12H20N3O.HI/c1-13-8-9-15(10-13)12(16)14(2)11-6-4-3-5-7-11;/h8-11H,3-7H2,1-2H3;1H/q+1;/p-1
• InChIKey: AVEHBIJDMYZQAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099738
• PubChem SID: 180666527
• PubChem CID: 43145426

CALCULATED PROPERTIES

• Acid pKa: 17.914093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.4606664
• LogD (pH = 7.4): -2.4606662
• Log P: -2.4606662
• Molar Refractivity: 62.7106 cm^3
• Polarizability: 24.344515 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.04

Product Information

• Purity: 95%