trimethyl[6-(trimethylazaniumyl)hexyl]azanium dibromide

• ChemBase编号: 110562
• 分子式: C12H30Br2N2
• 平均质量: 362.188
• 单一同位素质量: 360.07757297
• SMILES: [Br-].[Br-].C[N+](C)(C)CCCCCC[N+](C)(C)C
• Canonical SMILES: C[N+](CCCCCC[N+](C)(C)C)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C12H30N2.2BrH/c1-13(2,3)11-9-7-8-10-12-14(4,5)6;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: FAPSXSAPXXJTOU-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: trimethyl[6-(trimethylazaniumyl)hexyl]azanium dibromide
• IUPAC传统名: hexamethonium dibromide
• 别名: Hexane-1,6-bis(trimethylammonium bromide); N,N,N,N′,N′,N′-Hexamethylhexamethylenediammonium dibromide; Hexamethonium bromide; HEXAMETHONIUM BROMIDE

登记号

• CAS号: 55-97-0
• EC号: 200-249-7
• MDL号: MFCD00011787
• Beilstein号: 3715749
• PubChem SID: 24278459; 24874519; 162089250
• PubChem CID: 5938

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): -6.6493993
• LogD (pH = 7.4): -6.6493993
• Log P: -6.6493993
• 摩尔折射率: 88.5464 cm^3
• 极化性: 25.790108 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 282-285 °C (dec.)

安全信息

• RTECS编号: BQ8575000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: AChR
• 相关基因信息: human ... CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143)

产品相关信息

• 纯度: ≥95.0% (AT)
• 成盐信息: Bromide
• 线性分子式: (CH3)3N(Br)(CH2)6N(Br)(CH3)3

详细说明

MP Biomedicals - 05215539

MP Biomedicals Rare Chemical collection

Sigma Aldrich - H0879

Biochem/physiol Actions
Preferentially blocks nicotinic receptors at autonomic ganglia; crosses blood-brain barrier only at high doses.