Back to Search
Molecule
Cetyltrimethylammonium Hydroxide
CAS: 505-86-2 · C19H43NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 505-86-2
- Molecular Formula
- C19H43NO
- Molecular Mass
- 301.56 g/mol
Identifiers
CAS Registry Number
505-86-2
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)C.[OH-]
InChI Key
WJLUBOLDZCQZEV-UHFFFAOYSA-M
InChI
InChI=1S/C19H42N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H2/q+1;/p-1
Names and Synonyms
- Cetyltrimethylammonium Hydroxide Synonym
- 1-Hexadecanaminium, N,N,N-trimethyl-, hydroxide (1:1) Synonym
- Ammonium, hexadecyltrimethyl-, hydroxide Synonym
- 1-Hexadecanaminium, N,N,N-trimethyl-, hydroxide Synonym
- Hexadecyltrimethylammonium hydroxide Synonym
- Cetyltrimethylammonium hydroxide Synonym
- Trimethylhexadecylammonium hydroxide Synonym
- N,N,N-Trimethylhexadecan-1-aminium hydroxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.56 g/mol | CAS Common Chemistry |
| 301.55899999999997 g/mol | RDKit | |
| 301.559 g/mol | RDKit | |
| Canonical SMILES | [OH-].CCCCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H42N.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H2/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=WJLUBOLDZCQZEV-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Cetyltrimethylammonium hydroxide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 30.0 Ų | RDKit |
| LogP | 5.997100000000006 | RDKit |
| 5.9971 | RDKit | |
| Molar Refractivity | 95.14720000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 301.334464996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 301.56 g/mol. Edit any field — others recompute live.
