2-(3,4-dimethoxyphenyl)-N-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-3-yl}ethanimidamide dihydrochloride

• ChemBase ID: 181880
• Molecular Formular: C30H35Cl2N3O6
• Molecular Mass: 604.5214
• Monoisotopic Mass: 603.19029122
• SMILES: c1(nc(NC(=N)Cc2cc(c(cc2)OC)OC)cc2c1cc(c(c2)OC)OC)Cc1cc(c(cc1)OC)OC.Cl.Cl
• Canonical SMILES: COc1cc2cc(NC(=N)Cc3ccc(c(c3)OC)OC)nc(c2cc1OC)Cc1ccc(c(c1)OC)OC.Cl.Cl
• InChI: InChI=1S/C30H33N3O6.2ClH/c1-34-23-9-7-18(12-25(23)36-3)11-22-21-17-28(39-6)27(38-5)15-20(21)16-30(32-22)33-29(31)14-19-8-10-24(35-2)26(13-19)37-4;;/h7-10,12-13,15-17H,11,14H2,1-6H3,(H2,31,32,33);2*1H
• InChIKey: MOUWBRMCCOBIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-N-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-3-yl}ethanimidamide dihydrochloride
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-N-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-3-yl}ethanimidamide dihydrochloride

Database IDs

• PubChem SID: 164237790
• PubChem CID: 44654826

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.865448
• LogD (pH = 7.4): 4.2556415
• Log P: 4.4439015
• Molar Refractivity: 160.8143 cm^3
• Polarizability: 58.53101 Å^3
• Polar Surface Area: 104.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds