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Molecule
Dilauryldimethylammonium Chloride
CAS: 3401-74-9 · C26H56ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3401-74-9
- Molecular Formula
- C26H56ClN
- Molecular Mass
- 418.19 g/mol
Identifiers
CAS Registry Number
3401-74-9
SMILES
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-]
InChI Key
WLCFKPHMRNPAFZ-UHFFFAOYSA-M
InChI
InChI=1S/C26H56N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Dilauryldimethylammonium Chloride Common Name
- 1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, chloride (1:1) Synonym
- Ammonium, didodecyldimethyl-, chloride Synonym
- 1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, chloride Synonym
- Didodecyldimethylammonium chloride Synonym
- Dimethyldilaurylammonium chloride Synonym
- Isothan DL Synonym
- Aliquat 204 Synonym
- Dilauryldimethylammonium chloride Synonym
- Isothan DL 1 Synonym
- Dimethyldidodecylammonium chloride Synonym
- Quaternium 47 Synonym
- AQ 212 Synonym
- Quartamin D 24E Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.19 g/mol | CAS Common Chemistry |
| 418.1940000000003 g/mol | RDKit | |
| 418.194 g/mol | RDKit | |
| 418.191 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H56N.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-27(3,4)26-24-22-20-18-16-14-12-10-8-6-2;/h5-26H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WLCFKPHMRNPAFZ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | Dilauryldimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.908600000000006 | RDKit |
| 5.9086 | RDKit | |
| Molar Refractivity | 125.53040000000013 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 417.410128472 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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| 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 = 418.19 g/mol. Edit any field — others recompute live.
