[4-({7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}amino)pentyl]diethylamine; tris(phosphoric acid)

• ChemBase编号: 12488
• 分子式: C26H40Cl2N3O12P3
• 平均质量: 750.435983
• 单一同位素质量: 749.12018899
• SMILES: c1(ccc2c(c1)nc(cc2NC(C)CCCN(CC)CC)/C=C/c1c(cccc1)Cl)Cl.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.CCN(CCCC(Nc1cc(/C=C/c2ccccc2Cl)nc2c1ccc(c2)Cl)C)CC
• InChI: InChI=1S/C26H31Cl2N3.3H3O4P/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)28)30-25-17-21(27)13-15-23(25)26;3*1-5(2,3)4/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30);3*(H3,1,2,3,4)/b14-12+
• InChIKey: NHNXMYYNFQHZMQ-XPGLNUPKSA-N

名称和登记号

名称

• IUPAC标准名: [4-({7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}amino)pentyl]diethylamine; tris(phosphoric acid)
• IUPAC传统名: [4-({7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}amino)pentyl]diethylamine; tris(phosphoric acid)
• 别名: N-*4*-{7-Chloro-2-[2-(2-chloro-phenyl)-vinyl]-quin olin-4-yl}-N*1*,N*1*-diethyl-pentane-1,4-diamine; (E)-N4-(7-chloro-2-(2-chlorostyryl)quinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine tris(phosphate)

登记号

• CAS号: 10023-54-8
• MDL号: MFCD01709344
• PubChem SID: 160975795
• PubChem CID: 6444420

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3712182
• LogD (pH = 7.4): 4.176549
• Log P: 7.111428
• 摩尔折射率: 136.2355 cm^3
• 极化性: 53.135983 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 223-225°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 成盐信息: 3 H3PO4

详细说明

InterBioScreen - BB_SC-0299

Racemic