5-(2-hydroxy-2-phenylethyl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 190279
• 分子式: C21H26INO4
• 平均质量: 483.33991
• 单一同位素质量: 483.09065632
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(c1ccccc1)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(c1ccccc1)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H26NO4.HI/c1-22(2)10-9-15-11-18-20(26-13-25-18)21(24-3)19(15)16(22)12-17(23)14-7-5-4-6-8-14;/h4-8,11,16-17,23H,9-10,12-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: CVJRDWOSWPANCA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxy-2-phenylethyl)-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-(2-hydroxy-2-phenylethyl)-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164246189
• PubChem CID: 44657414

理论计算性质

• Acid pKa: 14.268777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5283784
• LogD (pH = 7.4): -1.5283772
• Log P: -1.5283784
• 摩尔折射率: 111.1647 cm^3
• 极化性: 39.05432 Å^3
• 极化表面积: 47.92 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