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

• ChemBase编号: 187784
• 分子式: C22H26INO5
• 平均质量: 511.35001
• 单一同位素质量: 511.08557094
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(ccc(c1)C)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc(C)ccc1O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H25NO5.HI/c1-13-5-6-17(24)15(9-13)18(25)11-16-20-14(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19;/h5-6,9-10,16H,7-8,11-12H2,1-4H3;1H
• InChIKey: HJWSTBSVTHAJPC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243694
• PubChem CID: 44659806

理论计算性质

• Acid pKa: 10.459314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35273764
• LogD (pH = 7.4): -0.30478433
• Log P: -0.3533851
• 摩尔折射率: 117.3474 cm^3
• 极化性: 40.873604 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 4
• 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
• 分类: Rare Derivatives of Natural Compounds