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

• ChemBase ID: 189906
• Molecular Formular: C20H21NO7S
• Molecular Mass: 419.44824
• Monoisotopic Mass: 419.10387302
• SMILES: S(=O)(=O)(c1c(Cc2[nH+]ccc3c2cc(c(c3)OC)OC)cc(c(c1)OC)OC)[O-]
• Canonical SMILES: COc1cc(c(cc1OC)Cc1[nH+]ccc2c1cc(OC)c(c2)OC)S(=O)(=O)[O-]
• InChI: InChI=1S/C20H21NO7S/c1-25-16-8-12-5-6-21-15(14(12)10-18(16)27-3)7-13-9-17(26-2)19(28-4)11-20(13)29(22,23)24/h5-6,8-11H,7H2,1-4H3,(H,22,23,24)
• InChIKey: JNZBTPZSMODXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245816
• PubChem CID: 4209060

CALCULATED PROPERTIES

• Acid pKa: -2.2737525
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.28928712
• LogD (pH = 7.4): -0.122459896
• Log P: -0.3662127
• Molar Refractivity: 106.5265 cm^3
• Polarizability: 43.109123 Å^3
• Polar Surface Area: 108.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds