N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide dihydrochloride

• ChemBase ID: 105564
• Molecular Formular: C22H32Cl4N10
• Molecular Mass: 578.36848
• Monoisotopic Mass: 576.15655179
• SMILES: Cl.Cl.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.Cl.Cl
• InChI: InChI=1S/C22H30Cl2N10.2ClH/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;;/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H
• InChIKey: WJLVQTJZDCGNJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-1-3-(6-{N-[3-(4-chlorophenyl)carbamimidamidomethanimidoyl]amino}hexyl)carbamimidamidomethanimidamide dihydrochloride
• IUPAC Traditional name: chlorhexidine dihydrochloride; chlorhexidine hydrochloride dihydrochloride
• Synonyms: Chlorhexidine dihydrochloride; 1,6-Di(N-p-chlorophenyl-diguanido) hexane dihydrochloride; CHLORHEXIDINE DIHYDROCHLORIDE; Chlorhexidine HCl; 氯己定 二盐酸盐; 1,6-双(N5-[对氯苯基]-N1-双胍)己烷；1,1′-己基双(5-[对氯苯基]双胍); 洗必泰

Database IDs

• CAS Number: 3697-42-5
• EC Number: 223-026-6
• MDL Number: MFCD00068998
• PubChem SID: 162092649; 24893067
• PubChem CID: 9571016

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: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 267-269°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XA5285000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98%
• Salt Data: HCl

DETAILS

MP Biomedicals - 02191359

Dihydrochloride
Antiseptic and disinfectant agent.

Sigma Aldrich - C8527

包装
5, 25 g in poly bottle