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

• ChemBase编号: 217738
• 分子式: C16H20INO4
• 平均质量: 417.23877
• 单一同位素质量: 417.04370613
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCO)(C)C)OCO3)OC.[I-]
• Canonical SMILES: OCC#CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C16H20NO4.HI/c1-17(2)7-6-11-9-13-15(21-10-20-13)16(19-3)14(11)12(17)5-4-8-18;/h9,12,18H,6-8,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: WZBGCVQYRZJNTJ-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164273648
• PubChem CID: 16417766

理论计算性质

• Acid pKa: 14.092983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8987343
• LogD (pH = 7.4): -2.8987327
• Log P: -2.8987343
• 摩尔折射率: 90.5799 cm^3
• 极化性: 30.231592 Å^3
• 极化表面积: 47.92 Å^2
• 可自由旋转的化学键: 3
• 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