2-(4-{6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}butyl)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium diiodide

• ChemBase编号: 192220
• 分子式: C44H58I2N2O6
• 平均质量: 964.75006
• 单一同位素质量: 964.23843359
• SMILES: [N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)OC)(CCCC[N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)OC)C)C.[I-].[I-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(cc1)OC)(C)CCCC[N+]1(C)CCc2c(C1Cc1ccc(cc1)OC)cc(c(c2)OC)OC.[I-].[I-]
• InChI: InChI=1S/C44H58N2O6.2HI/c1-45(23-19-33-27-41(49-5)43(51-7)29-37(33)39(45)25-31-11-15-35(47-3)16-12-31)21-9-10-22-46(2)24-20-34-28-42(50-6)44(52-8)30-38(34)40(46)26-32-13-17-36(48-4)18-14-32;;/h11-18,27-30,39-40H,9-10,19-26H2,1-8H3;2*1H/q+2;;/p-2
• InChIKey: XSMFCHSVSLZEFS-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 2-(4-{6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl}butyl)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium diiodide
• IUPAC传统名: 2-(4-{6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl}butyl)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide

登记号

• PubChem SID: 164248130
• PubChem CID: 44660944

理论计算性质

• Acid pKa: 18.129261
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8100384
• LogD (pH = 7.4): -0.8100384
• Log P: -0.8100384
• 摩尔折射率: 232.0436 cm^3
• 极化性: 81.13763 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 I-
• 分类: Rare Derivatives of Natural Compounds