(10bR)-2-butyl-4,10b-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,10bH-pyrrolo[2,1-a]isoquinolin-4-ium iodide

• ChemBase编号: 191693
• 分子式: C18H32IN
• 平均质量: 389.35785
• 单一同位素质量: 389.15794803
• SMILES: [N+]12([C@@](C3=C(CC2)CCCC3)(CC(C1)CCCC)C)C.[I-]
• Canonical SMILES: CCCCC1C[N+]2([C@@](C1)(C)C1=C(CC2)CCCC1)C.[I-]
• InChI: InChI=1S/C18H32N.HI/c1-4-5-8-15-13-18(2)17-10-7-6-9-16(17)11-12-19(18,3)14-15;/h15H,4-14H2,1-3H3;1H/q+1;/p-1/t15?,18-,19?;/m1./s1
• InChIKey: AGWGIXGZGMVSQQ-QVRWGPJBSA-M

名称和登记号

名称

• IUPAC标准名: (10bR)-2-butyl-4,10b-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,10H,10bH-pyrrolo[2,1-a]isoquinolin-4-ium iodide
• IUPAC传统名: (10bR)-2-butyl-4,10b-dimethyl-1H,2H,3H,5H,6H,7H,8H,9H,10H-pyrrolo[2,1-a]isoquinolin-4-ium iodide

登记号

• PubChem SID: 164247603
• PubChem CID: 52993727

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.029138781
• LogD (pH = 7.4): 0.029138781
• Log P: 0.029138781
• 摩尔折射率: 95.0941 cm^3
• 极化性: 32.96862 Å^3
• 极化表面积: 0.0 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: Rare Derivatives of Natural Compounds