1-3-(4-chlorophenyl)carbamimidamido-N-[6-(1-cyanocarbamimidamido)hexyl]methanimidamide

• ChemBase编号: 164065
• 分子式: C16H24ClN9
• 平均质量: 377.87506
• 单一同位素质量: 377.18431949
• SMILES: c1(ccc(cc1)NC(=N)NC(=N)NCCCCCCNC(=N)NC#N)Cl
• Canonical SMILES: N#CNC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H24ClN9/c17-12-5-7-13(8-6-12)25-16(21)26-15(20)23-10-4-2-1-3-9-22-14(19)24-11-18/h5-8H,1-4,9-10H2,(H3,19,22,24)(H5,20,21,23,25,26)
• InChIKey: DHPRGDRKNYRMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-3-(4-chlorophenyl)carbamimidamido-N-[6-(1-cyanocarbamimidamido)hexyl]methanimidamide
• IUPAC传统名: 1-3-(4-chlorophenyl)carbamimidamido-N-[6-(1-cyanocarbamimidamido)hexyl]methanimidamide
• 别名: N-(4-Chlorophenyl)-N'-[6-[[(cyanoamino)iminomethyl]amino]hexyl]imidodicarbonimidic Diamide; Chlorhexidine Diacetate Impurity A

登记号

• CAS号: 152504-08-0
• PubChem SID: 162258200
• PubChem CID: 15224705

理论计算性质

• Acid pKa: 10.019563
• 质子受体: 9
• 质子供体: 8
• LogD (pH = 5.5): -4.7123013
• LogD (pH = 7.4): -2.2182083
• Log P: 2.2015483
• 摩尔折射率: 135.5957 cm^3
• 极化性: 38.35334 Å^3
• 极化表面积: 155.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 161-163°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - C334995

An impurity standard for Chlorhexidine.

参考文献

• Revelle, L., et al.: J. Agric. Food Chem., 43, 1299 (1995)