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Molecule
Chlorhexidine Hydrochloride
CAS: 3697-42-5 · C22H32Cl4N10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3697-42-5
- Molecular Formula
- C22H32Cl4N10
- Molecular Mass
- 578.38 g/mol
Identifiers
CAS Registry Number
3697-42-5
SMILES
Cl.Cl.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChI Key
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
Names and Synonyms
- Chlorhexidine Hydrochloride Common Name
- 2,4,11,13-Tetraazatetradecanediimidamide, N1,N14-bis(4-chlorophenyl)-3,12-diimino-, hydrochloride (1:2) Synonym
- Biguanide, 1,1′-hexamethylenebis[5-(p-chlorophenyl)-, dihydrochloride Synonym
- 2,4,11,13-Tetraazatetradecanediimidamide, N,N′′-bis(4-chlorophenyl)-3,12-diimino-, dihydrochloride Synonym
- AY 5312 Synonym
- Chlorhexidine dihydrochloride Synonym
- 1,1′-Hexamethylenebis[5-(p-chlorophenyl)biguanide] dihydrochloride Synonym
- Chlorhexidine hydrochloride Synonym
- Chlorhexidinium dichloride Synonym
- Arlacide H Synonym
- Lisium Synonym
- Sebidin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.38 g/mol | CAS Common Chemistry |
| 578.368 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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/C22H30Cl2N10.2ClH/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 | CAS Common Chemistry |
| InChI Key | InChIKey=WJLVQTJZDCGNJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 257-258 °C | CAS Common Chemistry |
| Name | Chlorhexidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 10 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 167.58 Ų | RDKit |
| LogP | 5.018880000000002 | RDKit |
| 5.0189 | RDKit | |
| Molar Refractivity | 156.2969999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 576.1565517440001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 578.38 g/mol. Edit any field — others recompute live.
