1-ethyl-2,6-dimethylquinolin-1-ium iodide

• ChemBase编号: 108795
• 分子式: C13H16IN
• 平均质量: 313.17731
• 单一同位素质量: 313.03274752
• SMILES: [I-].CC[n+]1c(C)ccc2c1ccc(C)c2
• Canonical SMILES: CC[n+]1c(C)ccc2c1ccc(c2)C.[I-]
• InChI: InChI=1S/C13H16N.HI/c1-4-14-11(3)6-7-12-9-10(2)5-8-13(12)14;/h5-9H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: GXVMUJRYBJJHTP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2,6-dimethylquinolin-1-ium iodide
• IUPAC传统名: 1-ethyl-2,6-dimethylquinolin-1-ium iodide
• 别名: 2,6-DIMETHYLQUINOLINE IODOETHYLATE

登记号

• CAS号: 606-93-9
• PubChem SID: 162094706
• PubChem CID: 200153

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.6331668
• LogD (pH = 7.4): -1.6331668
• Log P: -1.6331668
• 摩尔折射率: 61.015 cm^3
• 极化性: 24.457233 Å^3
• 极化表面积: 3.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05208737

MP Biomedicals Rare Chemical collection