4-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium bromide

• ChemBase ID: 313106
• Molecular Formular: C21H26BrNO3
• Molecular Mass: 420.34004
• Monoisotopic Mass: 419.1096057
• SMILES: c1cc(ccc1)C(C(=O)OC1CC[N+](CC1)(C)C)(c1ccccc1)O.[Br-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC[N+](CC1)(C)C.[Br-]
• InChI: InChI=1S/C21H26NO3.BrH/c1-22(2)15-13-19(14-16-22)25-20(23)21(24,17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19,24H,13-16H2,1-2H3;1H/q+1;/p-1
• InChIKey: NHTZWXHFTDRAEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium bromide
• IUPAC Traditional name: 4-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1,1-dimethylpiperidin-1-ium bromide
• Synonyms: mepenzolate bromide

Database IDs

• CAS Number: 76-90-4

CALCULATED PROPERTIES

• Acid pKa: 11.04938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4320661
• LogD (pH = 7.4): -1.4302447
• Log P: -1.4320893
• Molar Refractivity: 109.6159 cm^3
• Polarizability: 38.60378 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: bromide