1-methyl-1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidin-1-ium iodide

• ChemBase编号: 182637
• 分子式: C23H40INO2
• 平均质量: 489.47367
• 单一同位素质量: 489.21037753
• SMILES: C1(OC(C[N+]2(C)CCCCC2)CO1)C1C(CC(=CC1)CCC=C(C)C)C.[I-]
• Canonical SMILES: CC(=CCCC1=CCC(C(C1)C)C1OCC(O1)C[N+]1(C)CCCCC1)C.[I-]
• InChI: InChI=1S/C23H40NO2.HI/c1-18(2)9-8-10-20-11-12-22(19(3)15-20)23-25-17-21(26-23)16-24(4)13-6-5-7-14-24;/h9,11,19,21-23H,5-8,10,12-17H2,1-4H3;1H/q+1;/p-1
• InChIKey: JKPGALPFTLMEAT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidin-1-ium iodide
• IUPAC传统名: 1-methyl-1-({2-[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl}methyl)piperidin-1-ium iodide

登记号

• PubChem SID: 164238547
• PubChem CID: 44654733

理论计算性质

• LogD (pH = 5.5): 0.82647365
• LogD (pH = 7.4): 0.82647365
• Log P: 0.82647365
• 摩尔折射率: 122.1195 cm^3
• 极化性: 43.285633 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

分子性质

产品相关信息

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