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Molecule

Chlorhexidine Gluconate

CAS: 18472-51-0 · C28H42Cl2N10O7

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
18472-51-0
Molecular Formula
C28H42Cl2N10O7
Molecular Mass
701.61 g/mol

Identifiers

CAS Registry 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

InChI Key

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

Names and Synonyms

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

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 701.61 g/mol CAS Common Chemistry
701.6130000000005 g/mol RDKit
701.613 g/mol RDKit
701.607 g/mol chempirical lib
Canonical SMILES O=C(O)C(O)C(O)C(O)C(O)CO.ClC1=CC=C(C=C1)NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2 CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=KUXUALPOSMRJSW-IFWQJVLJSA-N CAS Common Chemistry
Name Chlorhexidine gluconate CAS Common Chemistry
Heavy Atom Count 47 RDKit
Hydrogen Bond Acceptors 10 RDKit
Hydrogen Bond Donors 16 RDKit
Rotatable Bonds 14 RDKit
Aromatic Ring Count 2 RDKit
Topological Polar Surface Area 306.03000000000003 Ų RDKit
306.03 Ų RDKit
LogP 0.682180000000002 RDKit
0.6822 RDKit
Molar Refractivity 180.54979999999986 cm³/mol RDKit
Ring Count 2 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.3929 RDKit
0.39 chempirical lib
Exact Mass 700.2614990440002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 701.61 g/mol. Edit any field — others recompute live.

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