(9bR)-2-ethyl-4,9b-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[g]indolizin-4-ium iodide

• ChemBase编号: 210004
• 分子式: C15H26IN
• 平均质量: 347.27811
• 单一同位素质量: 347.11099784
• SMILES: [N+]12([C@@](C3=C(CC2)CCC3)(CC(C1)CC)C)C.[I-]
• Canonical SMILES: CCC1C[N+]2([C@@](C1)(C)C1=C(CC2)CCC1)C.[I-]
• InChI: InChI=1S/C15H26N.HI/c1-4-12-10-15(2)14-7-5-6-13(14)8-9-16(15,3)11-12;/h12H,4-11H2,1-3H3;1H/q+1;/p-1/t12?,15-,16?;/m1./s1
• InChIKey: WYULJJZJESDBBZ-AETSTPFASA-M

名称和登记号

名称

• IUPAC标准名: (9bR)-2-ethyl-4,9b-dimethyl-1H,2H,3H,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[g]indolizin-4-ium iodide
• IUPAC传统名: (9bR)-2-ethyl-4,9b-dimethyl-1H,2H,3H,5H,6H,7H,8H,9H-cyclopenta[g]indolizin-4-ium iodide

登记号

• PubChem SID: 164265914
• PubChem CID: 52994090

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.3045672
• LogD (pH = 7.4): -1.3045672
• Log P: -1.3045672
• 摩尔折射率: 81.2911 cm^3
• 极化性: 27.428871 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