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

• ChemBase编号: 201999
• 分子式: C20H26INO3
• 平均质量: 455.32981
• 单一同位素质量: 455.0957417
• SMILES: [N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)O)(C)C.[I-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(cc1)O)(C)C.[I-]
• InChI: InChI=1S/C20H25NO3.HI/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14;/h5-8,12-13,18H,9-11H2,1-4H3;1H
• InChIKey: YINKCESSROTJJF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257909
• PubChem CID: 2752260

理论计算性质

• Acid pKa: 10.059018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7524562
• LogD (pH = 7.4): -0.6576561
• Log P: -0.753812
• 摩尔折射率: 107.769 cm^3
• 极化性: 37.175385 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds