Back to Search
Tetramethylammonium Hydrogen Sulfate
CAS: 80526-82-5 | C4H13NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80526-82-5
Molecular Formula:
C4H13NO4S
Molecular Mass:
171.22 g/mol
Names and Synonyms:
Tetramethylammonium Hydrogen Sulfate
Methanaminium, N,N,N-trimethyl-, sulfate (1:1)
Tetramethylammonium hydrogen sulfate
Tetramethylammonium bisulfate
Identifiers:
SMILES:
C[N+](C)(C)C.O=S(=O)([O-])O
InChI:
InChI=1S/C4H12N.H2O4S/c2*1-5(2,3)4/h1-4H3;(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 | 171.22 g/mol | CAS Common Chemistry |
| 171.218 g/mol | RDKit | |
| 171.056528896 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])O.C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N.H2O4S/c2*1-5(2,3)4/h1-4H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DWTYPCUOWWOADE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Tetramethylammonium hydrogen sulfate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.43 Ų | RDKit |
| LogP | -0.6729999999999994 | RDKit |
| Molar Refractivity | 36.28239999999999 | RDKit |
