chempirical

Chlorhexidine hydrochloride

C22H32Cl4N10CAS 3697-42-5578.37 g/mol

Open in Covalent MOL file
HClHClNHNHNHNHNHNHHNClHNNHHNCl
Aryl halideGuanidine

Properties

Molecular formula
C22H32Cl4N10
Molar mass
578.37 g/mol
Exact mass
576.1566 Da
Melting point
257–258 °C
logP
5.02Crippen estimate
Polar surface area
167.6 Ų
H-bond donors / acceptors
10 / 4
Rotatable bonds
9

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
3697-42-5
SMILES
Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey
WJLVQTJZDCGNJN-UHFFFAOYSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • 2,4,11,13-Tetraazatetradecanediimidamide, N1,N14-bis(4-chlorophenyl)-3,12-diimino-, hydrochloride (1:2)
  • Biguanide, 1,1′-hexamethylenebis[5-(p-chlorophenyl)-, dihydrochloride
  • 2,4,11,13-Tetraazatetradecanediimidamide, N,N′′-bis(4-chlorophenyl)-3,12-diimino-, dihydrochloride
  • AY 5312
  • Chlorhexidine dihydrochloride
  • 1,1′-Hexamethylenebis[5-(p-chlorophenyl)biguanide] dihydrochloride
  • Chlorhexidinium dichloride
  • Arlacide H
  • Lisium
  • Sebidin

Work with Chlorhexidine hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Chlorhexidine55-56-1Free base Chlorhexidine gluconate18472-51-0Salt Chlorhexidine acetate56-95-1Salt

Similar compounds

1-(p-Chlorophenyl)biguanide monohydrochloride4022-81-560 % similar Proguanil500-92-552 % similar 4-Chlorophenylurea140-38-544 % similar N-m-Chlorophenylbiguanide hydrochloride2113-05-543 % similar Robenidine hydrochloride25875-50-741 % similar N-(4-Chlorophenyl)thiourea3696-23-940 % similar 1-(4-Fluorophenyl)biguanide hydrochloride16018-83-040 % similar p-Chlorophenylhydrazine monohydrochloride1073-70-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook