4-methoxy-6,6-dimethyl-5-{2-[4-(methylsulfanyl)phenyl]-2-oxoethyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 189555
• 分子式: C22H26INO4S
• 平均质量: 527.41561
• 单一同位素质量: 527.06272732
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ccc(SC)cc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(cc1)SC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26NO4S.HI/c1-23(2)10-9-15-11-19-21(27-13-26-19)22(25-3)20(15)17(23)12-18(24)14-5-7-16(28-4)8-6-14;/h5-8,11,17H,9-10,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: IPMRORJYDZNNSX-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164245465
• PubChem CID: 44656581

理论计算性质

• Acid pKa: 14.774016
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.585024
• LogD (pH = 7.4): -0.585024
• Log P: -0.585024
• 摩尔折射率: 123.0842 cm^3
• 极化性: 43.377438 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

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