1-(diethylcarbamoyl)-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 281019
• Molecular Formular: C9H16IN3O
• Molecular Mass: 309.14731
• Monoisotopic Mass: 309.03381015
• SMILES: n1(C(=O)N(CC)CC)c[n+](cc1)C.[I-]
• Canonical SMILES: CCN(C(=O)n1cc[n+](c1)C)CC.[I-]
• InChI: InChI=1S/C9H16N3O.HI/c1-4-11(5-2)9(13)12-7-6-10(3)8-12;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: DCTBFMWKZPARQM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylcarbamoyl)-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-(diethylcarbamoyl)-1-methylimidazol-1-ium iodide
• Synonyms: 1-[(diethylamino)carbonyl]-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099761
• PubChem SID: 180666550
• PubChem CID: 43145414

CALCULATED PROPERTIES

• Acid pKa: 17.914095
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.546321
• LogD (pH = 7.4): -3.546321
• Log P: -3.546321
• Molar Refractivity: 51.1936 cm^3
• Polarizability: 19.553936 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.013

Product Information

• Purity: 95%