N,N,N-tris(2H3)methylanilinium iodide

• ChemBase编号: 179243
• 分子式: C9H14IN
• 平均质量: 263.11863
• 单一同位素质量: 263.01709745
• SMILES: c1ccccc1[N+](C)(C)C.[I-]
• Canonical SMILES: C[N+](c1ccccc1)(C)C.[I-]
• InChI: InChI=1S/C9H14N.HI/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1
• InChIKey: KKLAORVGAKUOPZ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: N,N,N-tris(^2H₃)methylanilinium iodide
• IUPAC传统名: N,N,N-tris(^2H₃)methylanilinium iodide
• 别名: Trimethylanilinium-d9 Iodide; Phenyltrimethylammonium-d9 Iodide; N,N,N-Trimethylanilinium-d9 Iodide; Trimethylphenylammonium-d9 Iodide

登记号

• CAS号: 88278-22-2
• PubChem SID: 164235153
• PubChem CID: 46783198

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -1.96705
• LogD (pH = 7.4): -1.96705
• Log P: -1.96705
• 摩尔折射率: 55.6793 cm^3
• 极化性: 17.335497 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

参考文献

• Dorweiler, J., et al.: Biochem., 42, 14653 (2003)