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

• ChemBase ID: 281007
• Molecular Formular: C13H22IN3O
• Molecular Mass: 363.23775
• Monoisotopic Mass: 363.08076034
• SMILES: n1(C(=O)N(C2CCCCC2)CC)c[n+](cc1)C.[I-]
• Canonical SMILES: CCN(C(=O)n1cc[n+](c1)C)C1CCCCC1.[I-]
• InChI: InChI=1S/C13H22N3O.HI/c1-3-16(12-7-5-4-6-8-12)13(17)15-10-9-14(2)11-15;/h9-12H,3-8H2,1-2H3;1H/q+1;/p-1
• InChIKey: KDLIZYLKOWSAAW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08264995
• PubChem SID: 180666538
• PubChem CID: 16319696

CALCULATED PROPERTIES

• Acid pKa: 17.914011
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.1038585
• LogD (pH = 7.4): -2.1038582
• Log P: -2.1038582
• Molar Refractivity: 67.4592 cm^3
• Polarizability: 26.183895 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.511

Product Information

• Purity: 95%