1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxyisoquinolin-2-ium iodide

• ChemBase ID: 181350
• Molecular Formular: C22H26INO4
• Molecular Mass: 495.35061
• Monoisotopic Mass: 495.09065632
• SMILES: [n+]1(c(c2cc(c(cc2cc1)OC)OC)Cc1cc(c(cc1)OC)OC)CC.[I-]
• Canonical SMILES: COc1ccc(cc1OC)Cc1[n+](CC)ccc2c1cc(OC)c(c2)OC.[I-]
• InChI: InChI=1S/C22H26NO4.HI/c1-6-23-10-9-16-13-21(26-4)22(27-5)14-17(16)18(23)11-15-7-8-19(24-2)20(12-15)25-3;/h7-10,12-14H,6,11H2,1-5H3;1H/q+1;/p-1
• InChIKey: FLTPLPOFUWNWNN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxyisoquinolin-2-ium iodide
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxyisoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164237260
• PubChem CID: 2826961

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.97233456
• LogD (pH = 7.4): -0.97233456
• Log P: -0.97233456
• Molar Refractivity: 106.671 cm^3
• Polarizability: 42.223183 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-, complex with papaverine (1:1)
• Classification: Rare Derivatives of Natural Compounds