3-(4-chlorophenyl)-1-(N-{6-[({[(4-chlorophenyl)carbamoyl]amino}methanimidoyl)amino]hexyl}carbamimidoyl)urea

• ChemBase编号: 164066
• 分子式: C22H28Cl2N8O2
• 平均质量: 507.41612
• 单一同位素质量: 506.17122754
• SMILES: c1(ccc(cc1)NC(=O)NC(=N)NCCCCCCNC(=N)NC(=O)Nc1ccc(cc1)Cl)Cl
• Canonical SMILES: N=C(NC(=O)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C22H28Cl2N8O2/c23-15-5-9-17(10-6-15)29-21(33)31-19(25)27-13-3-1-2-4-14-28-20(26)32-22(34)30-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H4,25,27,29,31,33)(H4,26,28,30,32,34)
• InChIKey: BAYQPBKSOMKZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-(N-{6-[({[(4-chlorophenyl)carbamoyl]amino}methanimidoyl)amino]hexyl}carbamimidoyl)urea
• IUPAC传统名: 3-(4-chlorophenyl)-1-(N-{6-[({[(4-chlorophenyl)carbamoyl]amino}methanimidoyl)amino]hexyl}carbamimidoyl)urea
• 别名: N1,N14-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediamide; Chlorhexidine Diacetate Impurity C

登记号

• CAS号: 62247-48-7
• PubChem SID: 162258201
• PubChem CID: 29975699

理论计算性质

• Acid pKa: 12.112343
• 质子受体: 6
• 质子供体: 8
• LogD (pH = 5.5): 3.532574
• LogD (pH = 7.4): 4.2484994
• Log P: 4.262846
• 摩尔折射率: 156.7706 cm^3
• 极化性: 50.540585 Å^3
• 极化表面积: 154.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: 126-128°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C335000

An impurity standard for Chlorhexidine.