5-(2-cyclododecyl-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: 187629
• 分子式: C27H42INO4
• 平均质量: 571.53115
• 单一同位素质量: 571.21585683
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1CCCCCCCCCCC1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCCCCCCCCCC1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C27H42NO4.HI/c1-28(2)16-15-21-17-24-26(32-19-31-24)27(30-3)25(21)22(28)18-23(29)20-13-11-9-7-5-4-6-8-10-12-14-20;/h17,20,22H,4-16,18-19H2,1-3H3;1H/q+1;/p-1
• InChIKey: UAQGRQBGWOGRLG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclododecyl-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-cyclododecyl-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: 164243539
• PubChem CID: 44655450

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1430595
• LogD (pH = 7.4): 2.1430595
• Log P: 2.1430595
• 摩尔折射率: 138.8675 cm^3
• 极化性: 50.287533 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 17.096716

分子性质

产品相关信息

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