bis(2,3,4,5,6-pentahydroxyhexanoic acid); N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide

• ChemBase编号: 105565
• 分子式: C34H54Cl2N10O14
• 平均质量: 897.75716
• 单一同位素质量: 896.31980182
• SMILES: OCC(O)C(O)C(O)C(O)C(=O)O.OCC(O)C(O)C(O)C(O)C(=O)O.Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1
• Canonical SMILES: N=C(NC(=N)Nc1ccc(cc1)Cl)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)Cl.OCC(C(C(C(C(=O)O)O)O)O)O.OCC(C(C(C(C(=O)O)O)O)O)O
• InChI: InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)
• InChIKey: YZIYKJHYYHPJIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(2,3,4,5,6-pentahydroxyhexanoic acid); N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide
• IUPAC传统名: chlorhexidine hydrochloride; bis(magnesium gluconate anhydrous)
• 别名: 1,6-Di(N-p-chlorophenyl-diguanido) hexane digluconate; CHLORHEXIDINE DIGLUCONATE 20% AQUEOUS SOLUTION; 1,6-Di(N-p-Chlorophenyldiguanido) hexane digluconate; Abacil; Arlacide G; Hibitane digluconate; CHLORHEXIDINE DIGLUCONATE 20%

登记号

• CAS号: 18472-51-0
• EC号: 242-354-0
• PubChem SID: 162093628
• PubChem CID: 12303048

理论计算性质

• 质子受体: 10
• 质子供体: 10
• LogD (pH = 5.5): -4.561288
• LogD (pH = 7.4): -1.3018613
• Log P: 4.5103693
• 摩尔折射率: 181.7146 cm^3
• 极化性: 51.81197 Å^3
• 极化表面积: 167.58 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 密度: 1 g/ml; 1.06 g/ml

安全信息

• 保存条件: 2-8°C; 2-8°C, Protect from light
• RTECS编号: DU1950000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

详细说明

MP Biomedicals - 02191360

20% Aqueous Solution
Offered as a 20% aqueous solution.
Antiseptic and disinfectant agent.