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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
Names and Synonyms:
Cetyltrimethylammonium Hydroxide
1-Hexadecanaminium, N,N,N-trimethyl-, hydroxide (1:1)
Ammonium, hexadecyltrimethyl-, hydroxide
1-Hexadecanaminium, N,N,N-trimethyl-, hydroxide
Hexadecyltrimethylammonium hydroxide
Cetyltrimethylammonium hydroxide
Trimethylhexadecylammonium hydroxide
N,N,N-Trimethylhexadecan-1-aminium hydroxide
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)C.[OH-]
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
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 | 301.56 g/mol | CAS Common Chemistry |
| 301.55899999999997 g/mol | RDKit | |
| 301.334464996 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 |
| Molar Refractivity | 95.14720000000008 | RDKit |
