1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium chloride

• ChemBase ID: 190540
• Molecular Formular: C20H21BrClNO4
• Molecular Mass: 454.74204
• Monoisotopic Mass: 453.03424784
• SMILES: c1([nH+]ccc2c1cc(c(c2)OC)OC)Cc1c(cc(c(c1)OC)OC)Br.[Cl-]
• Canonical SMILES: COc1cc(Br)c(cc1OC)Cc1[nH+]ccc2c1cc(OC)c(c2)OC.[Cl-]
• InChI: InChI=1S/C20H20BrNO4.ClH/c1-23-17-8-12-5-6-22-16(14(12)10-19(17)25-3)7-13-9-18(24-2)20(26-4)11-15(13)21;/h5-6,8-11H,7H2,1-4H3;1H
• InChIKey: YFQKSOQPZIUGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium chloride
• IUPAC Traditional name: 1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-2-ium chloride

Database IDs

• PubChem SID: 164246450
• PubChem CID: 44656008

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6863303
• LogD (pH = 7.4): 3.8463125
• Log P: 3.8488276
• Molar Refractivity: 104.6485 cm^3
• Polarizability: 41.30067 Å^3
• Polar Surface Area: 51.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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