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Tetrahexylammonium Hydrogen Sulfate
CAS: 32503-34-7 | C24H53NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32503-34-7
Molecular Formula:
C24H53NO4S
Molecular Mass:
451.76 g/mol
Names and Synonyms:
Tetrahexylammonium Hydrogen Sulfate
1-Hexanaminium, N,N,N-trihexyl-, sulfate (1:1)
Ammonium, tetrahexyl-, sulfate (1:1)
Hydrogen tetrahexylammonium sulfate
Tetrahexylammonium hydrogen sulfate
Tetrahexylammonium bisulfate
Tetra(n-hexyl)ammonium hydrogen sulfate
Identifiers:
SMILES:
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])O
InChI:
InChI=1S/C24H52N.H2O4S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-5(2,3)4/h5-24H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
Key Properties
Melting Point
97-98 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 | 451.76 g/mol | CAS Common Chemistry |
| 451.75800000000027 g/mol | RDKit | |
| 451.3695301759999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])O.CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C24H52N.H2O4S/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;1-5(2,3)4/h5-24H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RULHPTADXJPDSN-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 97-98 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Tetrahexylammonium hydrogen sulfate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.43 Ų | RDKit |
| LogP | 7.1290000000000076 | RDKit |
| Molar Refractivity | 128.6224000000001 | RDKit |
