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

• ChemBase编号: 190292
• 分子式: C22H26INO4
• 平均质量: 495.35061
• 单一同位素质量: 495.09065632
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)Cc1ccccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)Cc1ccccc1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26NO4.HI/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15;/h4-8,12,18H,9-11,13-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: NGXFSARECIWXPC-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164246202
• PubChem CID: 44655876

理论计算性质

• Acid pKa: 14.987894
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80351484
• LogD (pH = 7.4): -0.80351484
• Log P: -0.8035149
• 摩尔折射率: 114.7812 cm^3
• 极化性: 40.3522 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: true

分子性质

产品相关信息

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