3-methyl-1-(4-methylpiperidine-1-carbonyl)-1H-imidazol-3-ium iodide

• ChemBase ID: 281020
• Molecular Formular: C11H18IN3O
• Molecular Mass: 335.18459
• Monoisotopic Mass: 335.04946021
• SMILES: n1(C(=O)N2CCC(CC2)C)c[n+](cc1)C.[I-]
• Canonical SMILES: CC1CCN(CC1)C(=O)n1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C11H18N3O.HI/c1-10-3-5-13(6-4-10)11(15)14-8-7-12(2)9-14;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
• InChIKey: MVVUHXZJDNBTTD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-methylpiperidine-1-carbonyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-(4-methylpiperidine-1-carbonyl)imidazol-1-ium iodide
• Synonyms: 3-methyl-1-[(4-methylpiperidin-1-yl)carbonyl]-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099762
• PubChem SID: 180666551
• PubChem CID: 43145413

CALCULATED PROPERTIES

• Acid pKa: 17.914093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.1225517
• LogD (pH = 7.4): -3.1225517
• Log P: -3.1225517
• Molar Refractivity: 58.387 cm^3
• Polarizability: 22.50622 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.479

Product Information

• Purity: 95%