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Molecule
Cetalkonium Chloride
CAS: 122-18-9 · C25H46ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-18-9
- Molecular Formula
- C25H46ClN
- Molecular Mass
- 396.10 g/mol
Identifiers
CAS Registry Number
122-18-9
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChI Key
SXPWTBGAZSPLHA-UHFFFAOYSA-M
InChI
InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Cetalkonium Chloride Synonym
- Benzyl-n-hexadecyldimethylammonium chloride Synonym
- Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride (1:1) Synonym
- Benzylhexadecyldimethylammonium chloride Synonym
- Ammonium, benzylhexadecyldimethyl-, chloride Synonym
- Benzenemethanaminium, N-hexadecyl-N,N-dimethyl-, chloride Synonym
- Ammonyx G Synonym
- Benzylcetyldimethylammonium chloride Synonym
- Cetalkonium chloride Synonym
- Cetol Synonym
- Cetyldimethylbenzylammonium chloride Synonym
- Cetylon Synonym
- Cetyl zephiran Synonym
- Dimethylbenzylhexadecylammonium chloride Synonym
- N-Hexadecyl-N-benzyl-N,N-dimethylammonium chloride Synonym
- Hexadecyldimethylbenzylammonium chloride Synonym
- n-Hexadecyldimethylbenzylammonium chloride Synonym
- Pharycidin Concentrate Synonym
- Tetraseptan Synonym
- Zettyn chloride Synonym
- Hexadecylbenzyldimethylammonium chloride Synonym
- Dimethylbenzylcetylammonium chloride Synonym
- Acinol Synonym
- Ammonyx T Synonym
- Cetylbenzyldimethylammonium chloride Synonym
- Benzyldimethylhexadecylammonium chloride Synonym
- DMCBAC Synonym
- Dehyquart CBB Synonym
- N-Benzyl-N-cetyldimethylammonium chloride Synonym
- Baktonium Synonym
- Win 357 Synonym
- Banicol Synonym
- Benzaletas Synonym
- Bicetonium Synonym
- Bonjela Synonym
- Spilan Synonym
- Dehyquart CDB Synonym
- CDBAC Synonym
- Benzyldimethylcetylammonium chloride Synonym
- Querton 16BCL Synonym
- Sanisol C Synonym
- Acquat CDAC Synonym
- Acetoquate CDAC Synonym
- Zettyn Synonym
- N-Hexadecyl-N,N-dimethyl-N-benzylammonium chloride Synonym
- HBAC Synonym
- N-Benzyl-N,N-dimethyl-N-hexadecylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.10 g/mol | CAS Common Chemistry |
| 396.10300000000007 g/mol | RDKit | |
| 396.103 g/mol | RDKit | |
| 396.1 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cetalkonium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXPWTBGAZSPLHA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | Benzylhexadecyldimethylammonium chloride | CAS Common Chemistry |
| Cetalkonium chloride | CAS Common Chemistry | |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.748300000000004 | RDKit |
| 4.7483 | RDKit | |
| Molar Refractivity | 117.43340000000009 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.76 | RDKit |
| Exact Mass | 395.331878152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 396.10 g/mol. Edit any field — others recompute live.
