4-(5-{4-[dimethyl(prop-2-en-1-yl)azaniumyl]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium dibromide

• ChemBase编号: 133875
• 分子式: C27H38Br2N2O
• 平均质量: 566.41142
• 单一同位素质量: 564.13508785
• SMILES: C[N+](C)(CC=C)c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](C)(C)CC=C.[Br-].[Br-]
• Canonical SMILES: C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C.[Br-].[Br-]
• InChI: InChI=1S/C27H38N2O.2BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;2*1H/q+2;;/p-2
• InChIKey: WKDURMTZOWGWTD-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 4-(5-{4-[dimethyl(prop-2-en-1-yl)azaniumyl]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium dibromide
• IUPAC传统名: 4-(5-{4-[dimethyl(prop-2-en-1-yl)ammonio]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium dibromide
• 别名: 4,4'-(3-Oxo-1,5-pentanediyl)bis[N,N-dimethyl-N-2-propen-1-yl-benzenaminium Bromide; 1,5-Bis(4-Allyldimethylammoniumphenyl)pentan-3-one, Dibromide; BW 284c51; 1,5-Bis(4-allyldimethylammoniumphenyl)pentan-3-one dibromide

登记号

• CAS号: 402-40-4
• MDL号: MFCD00063485
• PubChem SID: 162228152; 24278243
• PubChem CID: 9820

理论计算性质

• Acid pKa: 19.86343
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.7539952
• LogD (pH = 7.4): -1.7539952
• Log P: -1.7539952
• 摩尔折射率: 152.4086 cm^3
• 极化性: 50.09057 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: Off-White Solid
• 熔点: 201-204°C

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1
• 危险公开号: 26/27/28
• 安全公开号: 28-36/37/39-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H310-H330
• GHS警示性声明: P260-P264-P280-P284-P302 + P350-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

药理学性质

• 相关基因信息: human ... ACHE(43)

详细说明

Sigma Aldrich - A9013

Biochem/physiol Actions
Selective acetylcholinesterase inhibitor.

Toronto Research Chemicals - B401000

A selective acetylcholinesterase inhibitor.