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

• ChemBase ID: 281006
• Molecular Formular: C13H24IN3O
• Molecular Mass: 365.25363
• Monoisotopic Mass: 365.0964104
• SMILES: n1(C(=O)N(CCCC)CCCC)c[n+](cc1)C.[I-]
• Canonical SMILES: CCCCN(C(=O)n1cc[n+](c1)C)CCCC.[I-]
• InChI: InChI=1S/C13H24N3O.HI/c1-4-6-8-15(9-7-5-2)13(17)16-11-10-14(3)12-16;/h10-12H,4-9H2,1-3H3;1H/q+1;/p-1
• InChIKey: VNOUUSKYLNBOOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099748
• PubChem SID: 180666537
• PubChem CID: 43145425

CALCULATED PROPERTIES

• Log P: -1.6121387
• Molar Refractivity: 69.4436 cm^3
• Polarizability: 26.910633 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 17.914093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.612139
• LogD (pH = 7.4): -1.6121387

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.897

Product Information

• Purity: 95%