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

• ChemBase编号: 187727
• 分子式: C19H26INO4
• 平均质量: 459.31851
• 单一同位素质量: 459.09065632
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C=C(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C=C(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C19H26NO4.HI/c1-12(2)8-14(21)10-15-17-13(6-7-20(15,3)4)9-16-18(19(17)22-5)24-11-23-16;/h8-9,15H,6-7,10-11H2,1-5H3;1H/q+1;/p-1
• InChIKey: OPTQAUKWOVGJJE-UHFFFAOYSA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243637
• PubChem CID: 44659983

理论计算性质

• Acid pKa: 17.403408
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2515655
• LogD (pH = 7.4): -1.2515655
• Log P: -1.2515655
• 摩尔折射率: 104.6625 cm^3
• 极化性: 36.047543 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: true

分子性质

产品相关信息

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