1-[4-(methoxycarbonyl)piperidine-1-carbonyl]-3-methyl-1H-imidazol-3-ium iodide

• ChemBase ID: 281003
• Molecular Formular: C12H18IN3O3
• Molecular Mass: 379.19409
• Monoisotopic Mass: 379.03928945
• SMILES: n1(C(=O)N2CCC(C(=O)OC)CC2)c[n+](cc1)C.[I-]
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)n1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C12H18N3O3.HI/c1-13-7-8-15(9-13)12(17)14-5-3-10(4-6-14)11(16)18-2;/h7-10H,3-6H2,1-2H3;1H/q+1;/p-1
• InChIKey: COGVXIHTJORHSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(methoxycarbonyl)piperidine-1-carbonyl]-3-methyl-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 3-[4-(methoxycarbonyl)piperidine-1-carbonyl]-1-methylimidazol-1-ium iodide
• Synonyms: 1-{[4-(methoxycarbonyl)piperidin-1-yl]carbonyl}-3-methyl-1H-imidazol-3-ium iodide

Database IDs

• MDL Number: MFCD11099745
• PubChem SID: 180666534
• PubChem CID: 43327962

CALCULATED PROPERTIES

• Acid pKa: 17.914093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.040932
• LogD (pH = 7.4): -4.040932
• Log P: -4.040932
• Molar Refractivity: 64.8474 cm^3
• Polarizability: 25.175388 Å^3
• Polar Surface Area: 55.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.139

Product Information

• Purity: 95%