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

• ChemBase编号: 84171
• 分子式: C19H22Cl2INO2
• 平均质量: 494.19395
• 单一同位素质量: 493.00723231
• SMILES: [N+]1(Cc2c(cc(cc2)Cl)Cl)(Cc2c(cc(c(c2)OC)OC)CC1)C.[I-]
• Canonical SMILES: COc1cc2C[N+](C)(CCc2cc1OC)Cc1ccc(cc1Cl)Cl.[I-]
• InChI: InChI=1S/C19H22Cl2NO2.HI/c1-22(11-14-4-5-16(20)10-17(14)21)7-6-13-8-18(23-2)19(24-3)9-15(13)12-22;/h4-5,8-10H,6-7,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: AGYJPEPDNQEYHH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide
• IUPAC传统名: 2-[(2,4-dichlorophenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
• 别名: 2-(2,4-dichlorobenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium iodide

登记号

• MDL号: MFCD00204872
• PubChem SID: 162071287
• PubChem CID: 2781577

理论计算性质

• Acid pKa: 16.367981
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.4094144
• LogD (pH = 7.4): 0.4094144
• Log P: 0.4094144
• 摩尔折射率: 110.9725 cm^3
• 极化性: 38.54851 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true