tris(2H3)methyl[6-({6-[tris(2H3)methylazaniumyl]hexyl}amino)hexyl]azanium dibromide hydrobromide

• ChemBase编号: 171561
• 分子式: C18H44Br3N3
• 平均质量: 542.27406
• 单一同位素质量: 539.10853442
• SMILES: [N+](CCCCCCNCCCCCC[N+](C)(C)C)(C)(C)C.Br.[Br-].[Br-]
• Canonical SMILES: C[N+](CCCCCCNCCCCCC[N+](C)(C)C)(C)C.Br.[Br-].[Br-]
• InChI: InChI=1S/C18H43N3.3BrH/c1-20(2,3)17-13-9-7-11-15-19-16-12-8-10-14-18-21(4,5)6;;;/h19H,7-18H2,1-6H3;3*1H/q+2;;;/p-2
• InChIKey: GDMVPYNWJVKZQR-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: tris(^2H₃)methyl[6-({6-[tris(^2H₃)methylazaniumyl]hexyl}amino)hexyl]azanium dibromide hydrobromide
• IUPAC传统名: tris(^2H₃)methyl[6-({6-[tris(^2H₃)methylammonio]hexyl}amino)hexyl]azanium dibromide hydrobromide
• 别名: Iminobis(6-hexyltrimethylammonium)-d18 Bromide Hydrobromide; 6,6'-Iminobis(N,N,N-trimethyl-1-hexanaminium)-d18 Dibromide Hydrobromide

登记号

• PubChem SID: 164227471
• PubChem CID: 71749464

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -8.78512
• LogD (pH = 7.4): -8.539003
• Log P: -5.5473433
• 摩尔折射率: 119.9828 cm^3
• 极化性: 38.388737 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - I400602

Labelled 6,6'-Iminobis[N,N,N-trimethyl-1-hexanaminium, an impurity of the pharmaceutical Welchol.

参考文献

• Schoftner, R., et al.: J. Chromatogr., 920, 333 (2001)