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

• ChemBase ID: 194461
• Molecular Formular: C21H24INO4
• Molecular Mass: 481.32403
• Monoisotopic Mass: 481.07500625
• SMILES: [n+]1(c(c2cc(c(cc2cc1)OC)OC)Cc1cc(c(cc1)OC)OC)C.[I-]
• Canonical SMILES: COc1ccc(cc1OC)Cc1[n+](C)ccc2c1cc(OC)c(c2)OC.[I-]
• InChI: InChI=1S/C21H24NO4.HI/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3;/h6-9,11-13H,10H2,1-5H3;1H/q+1;/p-1
• InChIKey: NEDMOWXPUGKQAV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250371
• PubChem CID: 165012

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3291425
• LogD (pH = 7.4): -1.3291425
• Log P: -1.3291425
• Molar Refractivity: 101.9224 cm^3
• Polarizability: 40.37918 Å^3
• Polar Surface Area: 40.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Genuine Natural Compounds