1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(2-oxo-2-phenylethyl)isoquinolin-2-ium chloride

• ChemBase ID: 184874
• Molecular Formular: C28H28ClNO5
• Molecular Mass: 493.97862
• Monoisotopic Mass: 493.16560068
• SMILES: [n+]1(c(c2cc(c(cc2cc1)OC)OC)Cc1cc(c(cc1)OC)OC)CC(=O)c1ccccc1.[Cl-]
• Canonical SMILES: COc1cc2c(cc1OC)cc[n+](c2Cc1ccc(c(c1)OC)OC)CC(=O)c1ccccc1.[Cl-]
• InChI: InChI=1S/C28H28NO5.ClH/c1-31-25-11-10-19(15-26(25)32-2)14-23-22-17-28(34-4)27(33-3)16-21(22)12-13-29(23)18-24(30)20-8-6-5-7-9-20;/h5-13,15-17H,14,18H2,1-4H3;1H/q+1;/p-1
• InChIKey: UAWKKPSTQSBPQQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(2-oxo-2-phenylethyl)isoquinolin-2-ium chloride
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(2-oxo-2-phenylethyl)isoquinolin-2-ium chloride

Database IDs

• PubChem SID: 164240784
• PubChem CID: 44660347

CALCULATED PROPERTIES

• Acid pKa: 15.300595
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.09692013
• LogD (pH = 7.4): -0.09692014
• Log P: -0.09692013
• Molar Refractivity: 131.8241 cm^3
• Polarizability: 51.936554 Å^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds