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Molecule
Tridodecylmethylammonium Chloride
CAS: 7173-54-8 · C37H78ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7173-54-8
- Molecular Formula
- C37H78ClN
- Molecular Mass
- 572.49 g/mol
Identifiers
CAS Registry Number
7173-54-8
SMILES
CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]
InChI Key
SBHRWOBHKASWGU-UHFFFAOYSA-M
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
Names and Synonyms
- Tridodecylmethylammonium Chloride Synonym
- 1-Dodecanaminium, N,N-didodecyl-N-methyl-, chloride (1:1) Synonym
- Ammonium, tridodecylmethyl-, chloride Synonym
- 1-Dodecanaminium, N,N-didodecyl-N-methyl-, chloride Synonym
- Tridodecylmethylammonium chloride Synonym
- Trilaurylmethylammonium chloride Synonym
- Methyltridodecylammonium chloride Synonym
- TDMAC Synonym
- Arquad 312-85 Synonym
- N-Methyl-N,N,N-tridodecylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 572.49 g/mol | CAS Common Chemistry |
| 572.4910000000006 g/mol | RDKit | |
| 572.491 g/mol | RDKit | |
| 572.488 g/mol | chempirical lib | |
| 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 |
| 10.1997 | RDKit | |
| Molar Refractivity | 176.31739999999954 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 571.582279176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 572.49 g/mol. Edit any field — others recompute live.
