4-(ethoxycarbonyl)-1-ethyl-6,7-dimethoxy-3-methyl-2-(4-methylphenyl)-2λ5-isoquinolin-2-ylium chloride

• ChemBase ID: 200406
• Molecular Formular: C24H28ClNO4
• Molecular Mass: 429.93642
• Monoisotopic Mass: 429.17068606
• SMILES: [n+]1(c(c(c2c(c1CC)cc(c(c2)OC)OC)C(=O)OCC)C)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: CCOC(=O)c1c(C)[n+](c2ccc(cc2)C)c(c2c1cc(OC)c(c2)OC)CC.[Cl-]
• InChI: InChI=1S/C24H28NO4.ClH/c1-7-20-18-13-21(27-5)22(28-6)14-19(18)23(24(26)29-8-2)16(4)25(20)17-11-9-15(3)10-12-17;/h9-14H,7-8H2,1-6H3;1H/q+1;/p-1
• InChIKey: DOVWWTSLXVXGDR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxycarbonyl)-1-ethyl-6,7-dimethoxy-3-methyl-2-(4-methylphenyl)-2λ^5-isoquinolin-2-ylium chloride
• IUPAC Traditional name: 4-(ethoxycarbonyl)-1-ethyl-6,7-dimethoxy-3-methyl-2-(4-methylphenyl)-2λ^5-isoquinolin-2-ylium chloride

Database IDs

• PubChem SID: 164256316
• PubChem CID: 24747745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4313219
• LogD (pH = 7.4): 1.4313219
• Log P: 1.4313219
• Molar Refractivity: 125.654 cm^3
• Polarizability: 45.875805 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds