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Molecule
Octadecyltrimethylammonium Bromide
CAS: 1120-02-1 · C21H46BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1120-02-1
- Molecular Formula
- C21H46BrN
- Molecular Mass
- 392.51 g/mol
Identifiers
CAS Registry Number
1120-02-1
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
InChI Key
SZEMGTQCPRNXEG-UHFFFAOYSA-M
InChI
InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Octadecyltrimethylammonium Bromide Synonym
- 1-Octadecanaminium, N,N,N-trimethyl-, bromide (1:1) Synonym
- Trimethyloctadecylammonium bromide Synonym
- Ammonium, trimethyloctadecyl-, bromide Synonym
- 1-Octadecanaminium, N,N,N-trimethyl-, bromide Synonym
- Morpan O Synonym
- n-Octadecyltrimethylammonium bromide Synonym
- Softex Synonym
- Stearyltrimethylammonium bromide Synonym
- Octadecyltrimethylammonium bromide Synonym
- N,N,N-Trimethyl-1-octadecanaminium bromide Synonym
- Eveite B 18 Synonym
- Vulnoc OB Synonym
- Zeonet B Synonym
- Trimethylstearylammonium bromide Synonym
- N,N,N-Trimethyloctadecan-1-ammonium bromide Synonym
- OTAB Synonym
- STAB Synonym
- Catinal STB Synonym
- Zeonet BF Synonym
- OTMA Synonym
- Stearyltrimonium bromide Synonym
- Catinal STB 70 Synonym
- Steartrimonium bromide Synonym
- OctMAB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.51 g/mol | CAS Common Chemistry |
| 392.50999999999993 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SZEMGTQCPRNXEG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 230-240 °C (decomp) | CAS Common Chemistry |
| Name | Octadecyltrimethylammonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9581000000000026 | RDKit |
| 3.9581 | RDKit | |
| Molar Refractivity | 102.44540000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 391.28136257200003 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.
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MW = 392.51 g/mol. Edit any field — others recompute live.
