(1R,9aR)-5-methyl-1-[(octadecanoyloxy)methyl]-decahydroquinolizin-5-ium iodide

• ChemBase编号: 189687
• 分子式: C29H56INO2
• 平均质量: 577.66491
• 单一同位素质量: 577.33557804
• SMILES: [N+]12([C@@H]([C@H](COC(=O)CCCCCCCCCCCCCCCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C29H56NO2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29(31)32-26-27-21-20-25-30(2)24-19-18-22-28(27)30;/h27-28H,3-26H2,1-2H3;1H/q+1;/p-1/t27-,28+,30?;/m0./s1
• InChIKey: BNLWTVBVAQXAAT-CEYJTGITSA-M

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-5-methyl-1-[(octadecanoyloxy)methyl]-decahydroquinolizin-5-ium iodide
• IUPAC传统名: (1R,9aR)-5-methyl-1-[(octadecanoyloxy)methyl]-octahydro-1H-quinolizin-5-ium iodide

登记号

• PubChem SID: 164245597
• PubChem CID: 52993660

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.568374
• LogD (pH = 7.4): 4.568374
• Log P: 4.568374
• 摩尔折射率: 148.9508 cm^3
• 极化性: 54.942333 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 19
• 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: Derivatives & analogs of Natural Compounds