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Molecule
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
Identifiers
CAS Registry Number
32503-34-7
SMILES
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([O-])O
InChI Key
RULHPTADXJPDSN-UHFFFAOYSA-M
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
Names and Synonyms
- Tetrahexylammonium Hydrogen Sulfate Common Name
- 1-Hexanaminium, N,N,N-trihexyl-, sulfate (1:1) Synonym
- Ammonium, tetrahexyl-, sulfate (1:1) Synonym
- Hydrogen tetrahexylammonium sulfate Synonym
- Tetrahexylammonium hydrogen sulfate Synonym
- Tetrahexylammonium bisulfate Synonym
- Tetra(n-hexyl)ammonium hydrogen sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 451.76 g/mol | CAS Common Chemistry |
| 451.75800000000027 g/mol | RDKit | |
| 451.758 g/mol | RDKit | |
| 451.751 g/mol | chempirical lib | |
| 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 |
| 7.129 | RDKit | |
| Molar Refractivity | 128.6224000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 451.3695301759999 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 = 451.76 g/mol. Edit any field — others recompute live.
