chempirical

Chlorhexidine gluconate

C28H42Cl2N10O7CAS 18472-51-0701.61 g/mol

Open in Covalent MOL file
NHNHNHNHNHNHHNClHNNHHNClOHOOHOHOHOHOH
AlcoholAryl halideCarboxylic acidGuanidine

Properties

Molecular formula
C28H42Cl2N10O7
Molar mass
701.61 g/mol
Exact mass
700.2615 Da
logP
0.68Crippen estimate
Polar surface area
306.0 Ų
H-bond donors / acceptors
16 / 10
Rotatable bonds
14
Stereocentres
R, S, R, Rin SMILES atom order

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
18472-51-0
SMILES
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey
KUXUALPOSMRJSW-IFWQJVLJSA-N
InChI
InChI=1S/C22H30Cl2N10.C6H12O7/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;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);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1

Weigh it out

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

Names and synonyms

61 names · show all
  • D-Gluconic acid, compd. with N1,N14-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1)
  • Gluconic acid, compd. with 1,1′-hexamethylenebis[5-(p-chlorophenyl)biguanide] (2:1), D-
  • D-Gluconic acid, compd. with N,N′′-bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide (2:1)
  • D-Gluconic acid, compd. with 1,1′-hexamethylenebis[5-(p-chlorophenyl)biguanide] (2:1)
  • Biguanide, 1,1′-hexamethylenebis[5-(p-chlorophenyl)-, di-D-gluconate
  • 2,4,11,13-Tetraazatetradecanediimidamide, N,N′′-bis(4-chlorophenyl)-3,12-diimino-, di-D-gluconate
  • 1,6-Bis(4-chlorophenyldiguanino)hexane digluconate
  • Chlorhexidine digluconate
  • 1,6-Bis(p-chlorophenyldiguanido)hexane digluconate
  • Bis(p-chlorophenyl)diguanidohexane digluconate
  • 1,6-Bis[N5-(p-chlorophenyl)biguanido]hexane digluconate
  • 1,1′-Hexamethylenebis[5-(p-chlorophenyl)biguanide] digluconate
  • Chlorhexidine di-D-gluconate
  • Hibiscrub
  • Arlacide G
  • Disteryl
  • Abacil
  • Corsodyl
  • Hibitane
  • Septeal
  • Peridex
  • Hibitane 5
  • Peridex (antiseptic)
  • Chlorhexidine bigluconate
  • Hexidine
  • Hibisol
  • Maskin
  • Maskin R
  • Manusan
  • SY 1007
  • Betasept
  • Hibistat
  • Geksikon
  • Blue ribbon sanitizing teat dip
  • Sterilon
  • Chlorhexamed
  • Rotersept
  • Hibital
  • PHiso-Med
  • Plac out
  • Hibidil
  • Unisept
  • Bacticlens
  • Gingisan
  • Secalan
  • PerioChip
  • Akhdez 3000
  • CHG Solution BP
  • Oramed
  • Hexicon
  • Hibitane G
  • Permachem CL 40
  • Chloraprep
  • Antiseptol
  • Purit
  • Hexana
  • Acclean
  • Medihex-4
  • Dentochlor
  • ConCool
  • 1,1′-Hexamethylene-bis(5-(p-chlorophenyl)biguanide)

Work with Chlorhexidine gluconate

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.

Gluconic acid526-95-4Free acid Chlorhexidine55-56-1Free base Iron(II) gluconate299-29-6Salt, stereo not defined Sodium gluconate527-07-1Salt Zinc gluconate4468-02-4Salt, stereo not defined Magnesium gluconate3632-91-5Salt Chlorhexidine acetate56-95-1Salt Potassium gluconate299-27-4Salt Calcium gluconate18016-24-5Salt Calcium gluconate299-28-5Salt Bis(D-gluconato-kappaO1,kappaO2)copper527-09-3Salt Chlorhexidine hydrochloride3697-42-5Salt

Similar compounds

Proguanil500-92-539 % similar 4-Chlorophenylurea140-38-537 % similar 1-(p-Chlorophenyl)biguanide monohydrochloride4022-81-534 % similar D-Glucosaminic acid3646-68-233 % similar 2-[(S)-(4-Chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2R,3R)-2,3-dihydroxybutanedioate210095-58-233 % similar Lactobionic acid96-82-231 % similar (2R,3R)-Tartranilic acid3019-58-731 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-931 % similar

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

Elsewhere

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