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Tridodecylmethylammonium Chloride
CAS: 7173-54-8 | C37H78ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7173-54-8
Molecular Formula:
C37H78ClN
Molecular Mass:
572.49 g/mol
Names and Synonyms:
Tridodecylmethylammonium Chloride
1-Dodecanaminium, N,N-didodecyl-N-methyl-, chloride (1:1)
Ammonium, tridodecylmethyl-, chloride
1-Dodecanaminium, N,N-didodecyl-N-methyl-, chloride
Tridodecylmethylammonium chloride
Trilaurylmethylammonium chloride
Methyltridodecylammonium chloride
TDMAC
Arquad 312-85
N-Methyl-N,N,N-tridodecylammonium chloride
Identifiers:
SMILES:
CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]
InChI:
InChI=1S/C37H78N.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;/h5-37H2,1-4H3;1H/q+1;/p-1
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 | 572.49 g/mol | CAS Common Chemistry |
| 572.4910000000006 g/mol | RDKit | |
| 571.582279176 g/mol | RDKit | |
| Canonical SMILES | [Cl-].CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C37H78N.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;/h5-37H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBHRWOBHKASWGU-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tridodecylmethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 33 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.199699999999996 | RDKit |
| Molar Refractivity | 176.31739999999954 | RDKit |
