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

• ChemBase编号: 181880
• 分子式: C30H35Cl2N3O6
• 平均质量: 604.5214
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 164237790
• PubChem CID: 44654826

理论计算性质

• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 2.865448
• LogD (pH = 7.4): 4.2556415
• Log P: 4.4439015
• 摩尔折射率: 160.8143 cm^3
• 极化性: 58.53101 Å^3
• 极化表面积: 104.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds