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

• ChemBase ID: 281018
• Molecular Formular: C11H20IN3O
• Molecular Mass: 337.20047
• Monoisotopic Mass: 337.06511028
• SMILES: n1(C(=O)N(CC)CCCC)c[n+](cc1)C.[I-]
• Canonical SMILES: CCCCN(C(=O)n1cc[n+](c1)C)CC.[I-]
• InChI: InChI=1S/C11H20N3O.HI/c1-4-6-7-13(5-2)11(15)14-9-8-12(3)10-14;/h8-10H,4-7H2,1-3H3;1H/q+1;/p-1
• InChIKey: KJVMAEWZMIBUII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099760
• PubChem SID: 180666549
• PubChem CID: 43145424

CALCULATED PROPERTIES

• Acid pKa: 17.914095
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.5792298
• LogD (pH = 7.4): -2.5792298
• Log P: -2.5792298
• Molar Refractivity: 60.3186 cm^3
• Polarizability: 23.230095 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.955

Product Information

• Purity: 95%