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Molecule
Tetramethylammonium Hydrogen Sulfate
CAS: 80526-82-5 · C4H13NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80526-82-5
- Molecular Formula
- C4H13NO4S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
80526-82-5
SMILES
C[N+](C)(C)C.O=S(=O)([O-])O
InChI Key
DWTYPCUOWWOADE-UHFFFAOYSA-M
InChI
InChI=1S/C4H12N.H2O4S/c2*1-5(2,3)4/h1-4H3;(H2,1,2,3,4)/q+1;/p-1
Names and Synonyms
- Tetramethylammonium Hydrogen Sulfate Synonym
- Methanaminium, N,N,N-trimethyl-, sulfate (1:1) Synonym
- Tetramethylammonium hydrogen sulfate Synonym
- Tetramethylammonium bisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.218 g/mol | RDKit | |
| 171.211 g/mol | chempirical lib | |
| 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 |
| -0.673 | RDKit | |
| Molar Refractivity | 36.28239999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 171.056528896 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 171.22 g/mol. Edit any field — others recompute live.
