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Molecule
Chlorhexidine Acetate
CAS: 56-95-1 · C24H34Cl2N10O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56-95-1
- Molecular Formula
- C24H34Cl2N10O2
- Molecular Mass
- 565.51 g/mol
Identifiers
CAS Registry Number
56-95-1
SMILES
CC(=O)O.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChI Key
STXIUCWIIZWUGG-UHFFFAOYSA-N
InChI
InChI=1S/C22H30Cl2N10.C2H4O2/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;1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H3,(H,3,4)
Names and Synonyms
- Chlorhexidine Acetate Synonym
- 2,4,11,13-Tetraazatetradecanediimidamide, N,N′′-bis(4-chlorophenyl)-3,12-diimino-, acetate (1:2) Synonym
- Biguanide, 1,1′-hexamethylenebis[5-(p-chlorophenyl)-, diacetate Synonym
- 2,4,11,13-Tetraazatetradecanediimidamide, N,N′′-bis(4-chlorophenyl)-3,12-diimino-, diacetate Synonym
- Chlorhexidine diacetate Synonym
- Hibitane diacetate Synonym
- 1,6-Bis(p-chlorophenylbiguanido)hexane diacetate Synonym
- Chlorhexidine acetate Synonym
- Bactigras Synonym
- Arlacide A Synonym
- Chlorzoin Synonym
- EC 40 Synonym
- EC 40 (antibacterial) Synonym
- Chlorasept 2000 Synonym
- NSC 526936 Synonym
- Dosisepsine Synonym
- Jie-Yin Liquid Disinfectant Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 565.51 g/mol | CAS Common Chemistry |
| 565.5100000000001 g/mol | RDKit | |
| 565.504 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C.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.C2H4O2/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;1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);1H3,(H,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=STXIUCWIIZWUGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154-155 °C | CAS Common Chemistry |
| Name | Chlorhexidine acetate | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 204.88 Ų | RDKit |
| LogP | 4.266180000000001 | RDKit |
| 4.2662 | RDKit | |
| Molar Refractivity | 155.11079999999984 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 564.2243256880001 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
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40
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| Shift (ppm) | DEPT | Assignment |
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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 = 565.51 g/mol. Edit any field — others recompute live.
