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Dilauryldimethylammonium Chloride
CAS: 3401-74-9 | C26H56ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3401-74-9
Molecular Formula:
C26H56ClN
Molecular Mass:
418.19 g/mol
Names and Synonyms:
Dilauryldimethylammonium Chloride
1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, chloride (1:1)
Ammonium, didodecyldimethyl-, chloride
1-Dodecanaminium, N-dodecyl-N,N-dimethyl-, chloride
Didodecyldimethylammonium chloride
Dimethyldilaurylammonium chloride
Isothan DL
Aliquat 204
Dilauryldimethylammonium chloride
Isothan DL 1
Dimethyldidodecylammonium chloride
Quaternium 47
AQ 212
Quartamin D 24E
Identifiers:
SMILES:
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC.[Cl-]
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
Key Properties
Melting Point
175 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.19 g/mol | CAS Common Chemistry |
| 418.1940000000003 g/mol | RDKit | |
| 417.410128472 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 125.53040000000013 | RDKit |
