1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]pyridin-1-ium bromide

• ChemBase ID: 161516
• Molecular Formular: C24H24BrNO3
• Molecular Mass: 454.35626
• Monoisotopic Mass: 453.09395563
• SMILES: c1c(c(cc2c1C(=O)C(C2)Cc1cc[n+](cc1)Cc1ccccc1)OC)OC.[Br-]
• Canonical SMILES: COc1cc2c(cc1OC)CC(C2=O)Cc1cc[n+](cc1)Cc1ccccc1.[Br-]
• InChI: InChI=1S/C24H24NO3.BrH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-11,14-15,20H,12-13,16H2,1-2H3;1H/q+1;/p-1
• InChIKey: SJDPCJIYDYUWEN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydroinden-2-yl)methyl]pyridin-1-ium bromide
• Synonyms: 4-[(2,3-Dihydro-5,6-dimethoxy-1-oxo-1H-inden-2-yl)methyl]-1-(phenylmethyl)pyridinimBromide; 1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-yl)methylpyridinium Bromide

Database IDs

• CAS Number: 231283-82-2
• PubChem SID: 162255651
• PubChem CID: 10204472

CALCULATED PROPERTIES

• Acid pKa: 16.651552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20600472
• LogD (pH = 7.4): 0.20600472
• Log P: 0.20600472
• Molar Refractivity: 110.5337 cm^3
• Polarizability: 42.34387 Å^3
• Polar Surface Area: 39.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B276150

Donepezil impurity.

REFERENCES

• Reddy, K., et al.: J. Pharm. Biomed. Anal., 35, 1047 (2004)
• Nakashima, K., et al.: J. Pharm. Biomed. Anal., 41, 201 (2004)