3-methyl-1-[methyl(propan-2-yl)carbamoyl]-1H-imidazol-3-ium iodide

• ChemBase ID: 281013
• Molecular Formular: C9H16IN3O
• Molecular Mass: 309.14731
• Monoisotopic Mass: 309.03381015
• SMILES: n1(C(=O)N(C(C)C)C)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N(C(C)C)C.[I-]
• InChI: InChI=1S/C9H16N3O.HI/c1-8(2)11(4)9(13)12-6-5-10(3)7-12;/h5-8H,1-4H3;1H/q+1;/p-1
• InChIKey: ZJXUOHCOTPZEIL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[methyl(propan-2-yl)carbamoyl]-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-[isopropyl(methyl)carbamoyl]-1-methylimidazol-1-ium iodide
• Synonyms: 1-{[isopropyl(methyl)amino]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099755
• PubChem SID: 180666544
• PubChem CID: 43145420

CALCULATED PROPERTIES

• Acid pKa: 17.914095
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.486554
• LogD (pH = 7.4): -3.486554
• Log P: -3.486554
• Molar Refractivity: 50.8638 cm^3
• Polarizability: 19.553936 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.233

Product Information

• Purity: 95%