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Stearalkonium Chloride
CAS: 122-19-0 | C27H50ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-19-0
- Molecular Formula
- C27H50ClN
- Molecular Mass
- 424.16 g/mol
Identifiers
CAS Registry Number
122-19-0
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
InChI Key
SFVFIFLLYFPGHH-UHFFFAOYSA-M
InChI
InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Stearalkonium Chloride Synonym
- Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride (1:1) Synonym
- Ammonium, benzyldimethyloctadecyl-, chloride Synonym
- Benzenemethanaminium, N,N-dimethyl-N-octadecyl-, chloride Synonym
- Benzyldimethyloctadecylammonium chloride Synonym
- Ammonyx 4 Synonym
- Benzyldimethylstearylammonium chloride Synonym
- Benzylstearyldimethylammonium chloride Synonym
- Dimethylbenzyloctadecylammonium chloride Synonym
- Dimethyloctadecylbenzylammonium chloride Synonym
- N-Octadecyl-N-benzyl-N,N-dimethylammonium chloride Synonym
- Octadecyldimethylbenzylammonium chloride Synonym
- Quaternol 1 Synonym
- Stearyldimethylbenzylammonium chloride Synonym
- Stebac Synonym
- Stedbac Synonym
- Triton X 400 Synonym
- Octadecylbenzyldimethylammonium chloride Synonym
- 2B (onium compound) Synonym
- Intexsan SB 85 Synonym
- Stearalkonium chloride Synonym
- Ammonyx 490 Synonym
- Ammonyx 4002 Synonym
- Intexan SB 85 Synonym
- Triton X 40 Synonym
- Benzyloctadecyldimethylammonium chloride Synonym
- Orthosan MB Synonym
- Stearylbenzyldimethyl ammonium chloride Synonym
- Triton CG 500 Synonym
- Triton CG 400 Synonym
- Dimethylstearylbenzylammonium chloride Synonym
- Maquat SC 18 Synonym
- Nissan Cation S2-100 Synonym
- 2B Synonym
- Cation S (surfactant) Synonym
- Larostat HTS 905 Synonym
- Alkaquat DMB-ST Synonym
- Arquad DM 18B90 Synonym
- Incroquat SDQ 25 Synonym
- Mackernium SDC 25 Synonym
- Varisoft SDC 85 Synonym
- Swanol CA 1485 Synonym
- Mackernium SDC 85 Synonym
- Carsoquat SDQ 85 Synonym
- Carsoquat SDQ 25 Synonym
- SDQ 85 Synonym
- SDQ 25 Synonym
- Algene SC 25 Synonym
- Catinal OB 80E Synonym
- Dodigen 1828 Synonym
- Varisoft SDC Synonym
- Cation S 2-100 Synonym
- ODBAC 1827 Synonym
- Incroquat S 85 Synonym
- Pentonium SD 75 Synonym
- DC Synonym
- Leveling agent 1827 Synonym
- DC (leveling agent) Synonym
- N,N-Dimethyl-N-benzyl-N-octadecylammonium chloride Synonym
- Tetranyl B 2MTH Synonym
- Antistatic 1827 Synonym
- Surfactant 1827 Synonym
- Larostat 905 Synonym
- BAC 18 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.16 g/mol | CAS Common Chemistry |
| 424.15700000000004 g/mol | RDKit | |
| 424.157 g/mol | RDKit | |
| 424.154 g/mol | chempirical lib | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.90 g/cm3 @ 60 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Stearalkonium_chloride | CAS Common Chemistry |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)C[N+](C)(C)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFVFIFLLYFPGHH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | Stearyldimethylbenzylammonium chloride | CAS Common Chemistry |
| Stearalkonium chloride | CAS Common Chemistry | |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 19 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.5285000000000055 | RDKit |
| 5.5285 | RDKit | |
| Molar Refractivity | 126.6674000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 423.36317828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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|---|
200 ppm
180
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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.
