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

• ChemBase编号: 189695
• 分子式: C23H28INO5
• 平均质量: 525.37659
• 单一同位素质量: 525.101221
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CCc1ccc(cc1)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CCc1ccc(cc1)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H27NO5.HI/c1-24(2)11-10-16-12-20-22(29-14-28-20)23(27-3)21(16)19(24)13-18(26)9-6-15-4-7-17(25)8-5-15;/h4-5,7-8,12,19H,6,9-11,13-14H2,1-3H3;1H
• InChIKey: WPOATTZIYRIDRK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245605
• PubChem CID: 44658597

理论计算性质

• Acid pKa: 9.505301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6576214
• LogD (pH = 7.4): -0.38546306
• Log P: -0.6625115
• 摩尔折射率: 121.3631 cm^3
• 极化性: 42.806103 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Diastereomers & Conformers
• 分类: Rare Derivatives of Natural Compounds