8-methyl-3-[(2-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium-8-olate hydrochloride

• ChemBase ID: 112108
• Molecular Formular: C17H22ClNO3
• Molecular Mass: 323.81448
• Monoisotopic Mass: 323.12882125
• SMILES: Cl.C[N+]1([O-])C2CCC1CC(C2)OC(=O)C(=C)c1ccccc1
• Canonical SMILES: O=C(C(=C)c1ccccc1)OC1CC2CCC(C1)[N+]2([O-])C.Cl
• InChI: InChI=1S/C17H21NO3.ClH/c1-12(13-6-4-3-5-7-13)17(19)21-16-10-14-8-9-15(11-16)18(14,2)20;/h3-7,14-16H,1,8-11H2,2H3;1H
• InChIKey: KAOVHIDOJCEMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-[(2-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium-8-olate hydrochloride
• IUPAC Traditional name: 8-methyl-3-[(2-phenylprop-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium-8-olate hydrochloride
• Synonyms: APO ATROPINE-N-OXIDE HYDROCHLORIDE

Database IDs

• CAS Number: 4574-60-1
• PubChem SID: 162098134
• PubChem CID: 24190019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0079405
• LogD (pH = 7.4): 2.008024
• Log P: 2.008025
• Molar Refractivity: 80.89 cm^3
• Polarizability: 31.373358 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.65126

DETAILS

MP Biomedicals - 05222578

MP Biomedicals Rare Chemical collection