1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazol-3-ium chloride

• ChemBase编号: 105195
• 分子式: C31H23Cl7N2O
• 平均质量: 687.69812
• 单一同位素质量: 683.96300713
• SMILES: [Cl-].Clc1ccc(cc1)C(n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2c(Cl)cc(Cl)cc2)c1)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)C(n1cc[n+](c1)CC(c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)c1ccc(cc1)Cl.[Cl-]
• InChI: InChI=1S/C31H23Cl6N2O.ClH/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36;/h1-16,19,30-31H,17-18H2;1H/q+1;/p-1
• InChIKey: YGEIMSMISRCBFF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazol-3-ium chloride
• IUPAC传统名: 3-[bis(4-chlorophenyl)methyl]-1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium chloride
• 别名: COMPOUND 48/80; Compound R24571, [1-bis-p-chlorophenyl) methyl]-3-[2,4-dichloro-β-(2,4-dichlorobenzyloxy) phenyl]-imidazolium chloride; CALMIDAZOLIUM

登记号

• CAS号: 57265-65-3; 94724-12-6
• PubChem SID: 162092317
• PubChem CID: 644274

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 7.1248426
• LogD (pH = 7.4): 7.1248426
• Log P: 7.1248426
• 摩尔折射率: 166.5158 cm^3
• 极化性: 64.89699 Å^3
• 极化表面积: 18.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C, Desiccate; Room Temperature (15-30°C), Desiccate
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): II
• 澳大利亚Hazchem: 2XE
• 危险公开号: R:22
• 安全公开号: S:36/37/39
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154

详细说明

MP Biomedicals - 02190074

Calmidazolium inhibits the Ca^2+ calmodulin dependent PDE. Approx. 500 times more powerful than trifluoperazine.

MP Biomedicals - 02159026

Oligomeric mixture of condensation products from N-methyl-p-methoxyphenethylamine and formaldehyde. Protein G activator similar to mastoparan. Calmodulin and platelet PLC inhibitor. Also acts as a histamine releaser.

参考文献

• Van Belle, H. in "Cell Calcium" , 2 : 483-494, (1981).
• Mousli, M., et al., FEBS Lett., 259: 260 (1990).
• Gietzen, K., et al.,Biochim. Biophys. Acta., 736: 109 (1983).
• Gietzen, K., Biochem. J., 216: 611 (1983).
• Bronner, C., et al., Biochim. Biophys. Acta., 920: 301 (1987).