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

• ChemBase ID: 281012
• Molecular Formular: C7H12IN3O
• Molecular Mass: 281.09415
• Monoisotopic Mass: 281.00251002
• SMILES: n1(C(=O)N(C)C)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N(C)C.[I-]
• InChI: InChI=1S/C7H12N3O.HI/c1-8(2)7(11)10-5-4-9(3)6-10;/h4-6H,1-3H3;1H/q+1;/p-1
• InChIKey: XCABRDCWTZHNNU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099753
• PubChem SID: 180666543
• PubChem CID: 43145431

CALCULATED PROPERTIES

• Acid pKa: 17.914257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.259937
• LogD (pH = 7.4): -4.259937
• Log P: -4.259937
• Molar Refractivity: 41.6964 cm^3
• Polarizability: 15.884688 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.071

Product Information

• Purity: 95%