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

• ChemBase编号: 201819
• 分子式: C24H32BrNO6
• 平均质量: 510.41798
• 单一同位素质量: 509.14129975
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(CCc1cc(c(cc1)O)OC)O.[Br-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(CCc1ccc(c(c1)OC)O)O)[N+](CC2)(C)C.[Br-]
• InChI: InChI=1S/C24H31NO6.BrH/c1-25(2)10-9-16-12-21-23(31-14-30-21)24(29-4)22(16)18(25)13-17(26)7-5-15-6-8-19(27)20(11-15)28-3;/h6,8,11-12,17-18,26H,5,7,9-10,13-14H2,1-4H3;1H
• InChIKey: MLNWZYIPKYPNOJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257729
• PubChem CID: 44667644

理论计算性质

• Acid pKa: 10.277045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2554941
• LogD (pH = 7.4): -1.190841
• Log P: -1.2563851
• 摩尔折射率: 128.9648 cm^3
• 极化性: 45.80742 Å^3
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

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