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

• ChemBase ID: 281014
• Molecular Formular: C13H20IN3O3
• Molecular Mass: 393.22067
• Monoisotopic Mass: 393.05493952
• SMILES: n1(C(=O)N2CC(C(=O)OCC)CCC2)c[n+](cc1)C.[I-]
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)n1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C13H20N3O3.HI/c1-3-19-12(17)11-5-4-6-15(9-11)13(18)16-8-7-14(2)10-16;/h7-8,10-11H,3-6,9H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZAAKRDJLNYYCQG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(ethoxycarbonyl)piperidine-1-carbonyl]-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-[3-(ethoxycarbonyl)piperidine-1-carbonyl]-1-methylimidazol-1-ium iodide
• Synonyms: 1-{[3-(ethoxycarbonyl)piperidin-1-yl]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099756
• PubChem SID: 180666545
• PubChem CID: 43327969

CALCULATED PROPERTIES

• Acid pKa: 17.91409
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.5282168
• LogD (pH = 7.4): -3.5282166
• Log P: -3.5282166
• Molar Refractivity: 69.442 cm^3
• Polarizability: 27.004547 Å^3
• Polar Surface Area: 55.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.862

Product Information

• Purity: 95%