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Molecule
Decyltrimethylammonium Chloride
CAS: 10108-87-9 · C13H30ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10108-87-9
- Molecular Formula
- C13H30ClN
- Molecular Mass
- 235.84 g/mol
Identifiers
CAS Registry Number
10108-87-9
SMILES
CCCCCCCCCC[N+](C)(C)C.[Cl-]
InChI Key
HXWGXXDEYMNGCT-UHFFFAOYSA-M
InChI
InChI=1S/C13H30N.ClH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Decyltrimethylammonium Chloride Common Name
- 1-Decanaminium, N,N,N-trimethyl-, chloride (1:1) Synonym
- Ammonium, decyltrimethyl-, chloride Synonym
- Decyltrimethylammonium chloride Synonym
- 1-Decanaminium, N,N,N-trimethyl-, chloride Synonym
- Capryltrimethylammonium chloride Synonym
- n-Decyltrimethylammonium chloride Synonym
- Trimethylcaprylammonium chloride Synonym
- Trimethyldecylammonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.84 g/mol | CAS Common Chemistry |
| 235.843 g/mol | RDKit | |
| Canonical SMILES | [Cl-].CCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H30N.ClH/c1-5-6-7-8-9-10-11-12-13-14(2,3)4;/h5-13H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HXWGXXDEYMNGCT-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Decyltrimethylammonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.8373000000000008 | RDKit |
| 0.8373 | RDKit | |
| Molar Refractivity | 65.50940000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 235.20667763999998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 235.84 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H30ClN.
