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

• ChemBase编号: 189480
• 分子式: C26H34INO4
• 平均质量: 551.45693
• 单一同位素质量: 551.15325657
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ccc(cc1)CCCCC.[I-]
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C26H34NO4.HI/c1-5-6-7-8-18-9-11-19(12-10-18)22(28)16-21-24-20(13-14-27(21,2)3)15-23-25(26(24)29-4)31-17-30-23;/h9-12,15,21H,5-8,13-14,16-17H2,1-4H3;1H/q+1;/p-1
• InChIKey: HGPRJFRQCRYCJV-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164245390
• PubChem CID: 44660342

理论计算性质

• Acid pKa: 14.897798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0784549
• LogD (pH = 7.4): 1.0784549
• Log P: 1.0784549
• 摩尔折射率: 133.7705 cm^3
• 极化性: 47.620876 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 8
• 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