1-(3,5-dimethylpiperidine-1-carbonyl)-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 281001
• Molecular Formular: C12H20IN3O
• Molecular Mass: 349.21117
• Monoisotopic Mass: 349.06511028
• SMILES: n1(C(=O)N2CC(CC(C2)C)C)c[n+](cc1)C.[I-]
• Canonical SMILES: CC1CC(C)CN(C1)C(=O)n1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C12H20N3O.HI/c1-10-6-11(2)8-15(7-10)12(16)14-5-4-13(3)9-14;/h4-5,9-11H,6-8H2,1-3H3;1H/q+1;/p-1
• InChIKey: LCNMSOMKIWVICI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylpiperidine-1-carbonyl)-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-(3,5-dimethylpiperidine-1-carbonyl)-1-methylimidazol-1-ium iodide
• Synonyms: 1-[(3,5-dimethylpiperidin-1-yl)carbonyl]-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099743
• PubChem SID: 180666532
• PubChem CID: 43145427

CALCULATED PROPERTIES

• Acid pKa: 17.914091
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.6796253
• LogD (pH = 7.4): -2.679625
• Log P: -2.679625
• Molar Refractivity: 62.7816 cm^3
• Polarizability: 24.344515 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.96

Product Information

• Purity: 95%