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1-Hexadecanaminium, N,N,N-Trimethyl-, Sulfate (1:1)
CAS: 68214-07-3 | C19H43NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68214-07-3
Molecular Formula:
C19H43NO4S
Molecular Mass:
381.62 g/mol
Names and Synonyms:
1-Hexadecanaminium, N,N,N-Trimethyl-, Sulfate (1:1)
1-Hexadecanaminium, N,N,N-trimethyl-, sulfate (1:1)
Cetyltrimethylammonium hydrogen sulfate
Hexadecyltrimethylammonium hydrogen sulfate
Hexadecyltrimethylammonium bisulfate
CTAHSO4
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])O
InChI:
InChI=1S/C19H42N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/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 | 381.62 g/mol | CAS Common Chemistry |
| 381.62300000000005 g/mol | RDKit | |
| 381.2912798559999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])O.CCCCCCCCCCCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H42N.H2O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-5(2,3)4/h5-19H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UCRJJNVFJGKYQT-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Hexadecanaminium, N,N,N-trimethyl-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.43 Ų | RDKit |
| LogP | 5.178500000000004 | RDKit |
| Molar Refractivity | 105.53740000000009 | RDKit |
