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

• ChemBase编号: 81385
• 分子式: C27H38BrN2O+
• 平均质量: 486.50742
• 单一同位素质量: 485.21675085
• SMILES: O=C(CCc1ccc(cc1)[N+](CC=C)(C)C)CCc1ccc(cc1)[N+](CC=C)(C)C.[Br-]
• Canonical SMILES: C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C.[Br-]
• InChI: InChI=1S/C27H38N2O.BrH/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;1H/q+2;/p-1
• InChIKey: WIEAONKWXVAHHJ-UHFFFAOYSA-M

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 bromide
• IUPAC传统名: 4-(5-{4-[dimethyl(prop-2-en-1-yl)aminio]phenyl}-3-oxopentyl)-N,N-dimethyl-N-(prop-2-en-1-yl)anilinium bromide
• 别名: 1,5-Bis(4-allyldimethylammoniumphenyl)pentan-3-one dibromide

登记号

• MDL号: MFCD00063485
• PubChem SID: 162068504
• PubChem CID: 25162986

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: true

分子性质

安全信息

• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - OR2404

A selective acetylcholinesterase inhibitor.