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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.
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 |
