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

• ChemBase ID: 105565
• Molecular Formular: C34H54Cl2N10O14
• Molecular Mass: 897.75716
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,3,4,5,6-pentahydroxyhexanoic acid); N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide
• IUPAC Traditional name: chlorhexidine hydrochloride; bis(magnesium gluconate anhydrous)
• Synonyms: 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%

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 10
• LogD (pH = 5.5): -4.561288
• LogD (pH = 7.4): -1.3018613
• Log P: 4.5103693
• Molar Refractivity: 181.7146 cm^3
• Polarizability: 51.81197 Å^3
• Polar Surface Area: 167.58 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1 g/ml; 1.06 g/ml

Safety Information

• Storage Condition: 2-8°C; 2-8°C, Protect from light
• RTECS: DU1950000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02191360

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