(10bR)-2-ethyl-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: 199212
• 分子式: C16H28IN
• 平均质量: 361.30469
• 单一同位素质量: 361.1266479
• SMILES: [N+]12([C@@](C3=C(CC2)CCCC3)(CC(C1)CC)C)C.[I-]
• Canonical SMILES: CCC1C[N+]2([C@@](C1)(C)C1=C(CC2)CCCC1)C.[I-]
• InChI: InChI=1S/C16H28N.HI/c1-4-13-11-16(2)15-8-6-5-7-14(15)9-10-17(16,3)12-13;/h13H,4-12H2,1-3H3;1H/q+1;/p-1/t13?,16-,17?;/m1./s1
• InChIKey: VJTOPSNPAZYJJT-GTHMNASVSA-M

名称和登记号

名称

• IUPAC标准名: (10bR)-2-ethyl-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-ethyl-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: 164255122
• PubChem CID: 52993864

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -0.8599985
• LogD (pH = 7.4): -0.8599985
• Log P: -0.8599985
• 摩尔折射率: 85.8921 cm^3
• 极化性: 29.275398 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 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