3-methyl-1-(piperidine-1-carbonyl)-1H-imidazol-3-ium iodide

• ChemBase ID: 256402
• Molecular Formular: C10H16IN3O
• Molecular Mass: 321.15801
• Monoisotopic Mass: 321.03381015
• SMILES: n1(C(=O)N2CCCCC2)c[n+](cc1)C.[I-]
• Canonical SMILES: C[n+]1ccn(c1)C(=O)N1CCCCC1.[I-]
• InChI: InChI=1S/C10H16N3O.HI/c1-11-7-8-13(9-11)10(14)12-5-3-2-4-6-12;/h7-9H,2-6H2,1H3;1H/q+1;/p-1
• InChIKey: DYUXQBJBOJUEQQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(piperidine-1-carbonyl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-(piperidine-1-carbonyl)imidazol-1-ium iodide
• Synonyms: 3-methyl-1-(piperidin-1-ylcarbonyl)-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD10686884
• PubChem SID: 164312312
• PubChem CID: 43112145

CALCULATED PROPERTIES

• Acid pKa: 17.914093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -3.4095707
• LogD (pH = 7.4): -3.4095707
• Log P: -3.4095707
• Molar Refractivity: 53.8384 cm^3
• Polarizability: 20.669256 Å^3
• Polar Surface Area: 29.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.008

Product Information

• Purity: 95%