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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 Weight: 701.6130000000005 g/mol

Names and Synonyms:

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

Identifiers:

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:
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

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

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

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 701.61 g/mol Legacy Database
cas-canonical-smile 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 None Legacy Database
cas-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 None Legacy Database
cas-inchi-key InChIKey=KUXUALPOSMRJSW-IFWQJVLJSA-N None Legacy Database
cas-name Chlorhexidine gluconate None Legacy Database
LogP 0.682180000000002 RDKit

Molecular

Property Value Source
Molecular Weight 701.6130000000005 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 700.2614990440002 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 47 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 10 count RDKit
Hydrogen Bond Donors 16 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 14 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 2 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 306.03000000000003 Ų RDKit

Molar

Property Value Source
Molar Refractivity 180.54979999999986 RDKit

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