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Molecule
Chlorhexidine
CAS: 55-56-1 · C22H30Cl2N10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55-56-1
- Molecular Formula
- C22H30Cl2N10
- Molecular Mass
- 505.46 g/mol
Identifiers
CAS Registry Number
55-56-1
SMILES
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChI Key
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
InChI
InChI=1S/C22H30Cl2N10/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)
Names and Synonyms
- Chlorhexidine Common Name
- Dentosan Synonym
- 2,4,11,13-Tetraazatetradecanediimidamide, N1,N14-bis(4-chlorophenyl)-3,12-diimino- Synonym
- Biguanide, 1,1′-hexamethylenebis[5-(p-chlorophenyl)- Synonym
- 2,4,11,13-Tetraazatetradecanediimidamide, N,N′′-bis(4-chlorophenyl)-3,12-diimino- Synonym
- N1,N14-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide Synonym
- 1,6-Bis[5-(p-chlorophenyl)biguanidino]hexane Synonym
- Chlorhexidine Synonym
- Nolvasan Synonym
- 1,1′-Hexamethylenebis[5-(p-chlorophenyl)biguanide] Synonym
- Soretol Synonym
- Chlorohex Synonym
- Fimeil Synonym
- Hexadol Synonym
- Chlorohexidine Synonym
- Tubulicid Synonym
- 1,6-Di(N-p-chlorophenylbiguanidino)hexane Synonym
- Promax Synonym
- Eburos Synonym
- Hexident Synonym
- Chlorhexamed forte Synonym
- Consepsis Synonym
- Dezin Synonym
- Periogard Synonym
- Chlorohexidene Synonym
- Prevora Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.46 g/mol | CAS Common Chemistry |
| 505.4580000000002 g/mol | RDKit | |
| 505.458 g/mol | RDKit | |
| 505.452 g/mol | chempirical lib | |
| Canonical SMILES | 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/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) | CAS Common Chemistry |
| InChI Key | InChIKey=GHXZTYHSJHQHIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 134 °C | CAS Common Chemistry |
| Name | Chlorhexidine | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 4.175280000000002 | RDKit |
| 4.1753 | RDKit | |
| Molar Refractivity | 141.80099999999993 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 504.20319632 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 |
|---|
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.
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MW = 505.46 g/mol. Edit any field — others recompute live.
