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

• ChemBase ID: 190056
• Molecular Formular: C20H21ClN2O6
• Molecular Mass: 420.84354
• Monoisotopic Mass: 420.10881408
• SMILES: [N+](=O)(c1c(Cc2[nH+]ccc3c2cc(c(c3)OC)OC)cc(c(c1)OC)OC)[O-].[Cl-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1OC)Cc1[nH+]ccc2c1cc(OC)c(c2)OC.[Cl-]
• InChI: InChI=1S/C20H20N2O6.ClH/c1-25-17-8-12-5-6-21-15(14(12)10-19(17)27-3)7-13-9-18(26-2)20(28-4)11-16(13)22(23)24;/h5-6,8-11H,7H2,1-4H3;1H
• InChIKey: RNIAUCJFMZUARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245966
• PubChem CID: 52993673

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5014632
• LogD (pH = 7.4): 3.0065496
• Log P: 3.0200593
• Molar Refractivity: 104.3504 cm^3
• Polarizability: 40.467457 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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