{3-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]propyl}trimethylazanium iodide

• ChemBase编号: 180602
• 分子式: C16H27IN2O2
• 平均质量: 406.30225
• 单一同位素质量: 406.11172611
• SMILES: N1(C(=O)[C@H]2[C@@H](C1=O)CC(=CC2C)C)CCC[N+](C)(C)C.[I-]
• Canonical SMILES: CC1=CC(C)[C@@H]2[C@H](C1)C(=O)N(C2=O)CCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H27N2O2.HI/c1-11-9-12(2)14-13(10-11)15(19)17(16(14)20)7-6-8-18(3,4)5;/h9,12-14H,6-8,10H2,1-5H3;1H/q+1;/p-1/t12?,13-,14+;/m0./s1
• InChIKey: YZRSOVHANOJWRH-UQOMOVTASA-M

名称和登记号

名称

• IUPAC标准名: {3-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]propyl}trimethylazanium iodide
• IUPAC传统名: {3-[(3aR,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propyl}trimethylazanium iodide

登记号

• PubChem SID: 164236512
• PubChem CID: 44658260

理论计算性质

• Log P: -3.173685
• 摩尔折射率: 92.4722 cm^3
• 极化性: 31.24405 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.947014
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.173685
• LogD (pH = 7.4): -3.173685

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Stereoisomers & Conformers
• 分类: Derivatives & analogs of Natural Compounds