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Molecule
Ethanaminium, N,N,N-Triethyl-, Hydrogen Sulfate (1:1)
CAS: 16873-13-5 · C8H21NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16873-13-5
- Molecular Formula
- C8H21NO4S
- Molecular Mass
- 227.33 g/mol
Identifiers
CAS Registry Number
16873-13-5
SMILES
CC[N+](CC)(CC)CC.O=S(=O)([O-])O
InChI Key
CREVBWLEPKAZBH-UHFFFAOYSA-M
InChI
InChI=1S/C8H20N.H2O4S/c1-5-9(6-2,7-3)8-4;1-5(2,3)4/h5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1
Names and Synonyms
- Ethanaminium, N,N,N-Triethyl-, Hydrogen Sulfate (1:1) Systematic Name
- Ethanaminium, N,N,N-triethyl-, hydrogen sulfate (1:1) Synonym
- Ammonium, tetraethyl-, sulfate (1:1) Synonym
- Ethanaminium, N,N,N-triethyl-, hydrogen sulfate Synonym
- Tetraethylammonium hydrogen sulfate Synonym
- Tetraethylammonium bisulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.33 g/mol | CAS Common Chemistry |
| 227.326 g/mol | RDKit | |
| 227.319 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])O.CC[N+](CC)(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N.H2O4S/c1-5-9(6-2,7-3)8-4;1-5(2,3)4/h5-8H2,1-4H3;(H2,1,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=CREVBWLEPKAZBH-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Ethanaminium, N,N,N-triethyl-, hydrogen sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 77.43 Ų | RDKit |
| LogP | 0.8874000000000004 | RDKit |
| 0.8874 | RDKit | |
| Molar Refractivity | 54.75040000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 227.119129152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 227.33 g/mol. Edit any field — others recompute live.
