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Ethanaminium, N,N,N-Triethyl-, Hydrogen Sulfate (1:1)
CAS: 16873-13-5 | C8H21NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16873-13-5
Molecular Formula:
C8H21NO4S
Molecular Mass:
227.33 g/mol
Names and Synonyms:
Ethanaminium, N,N,N-Triethyl-, Hydrogen Sulfate (1:1)
Ethanaminium, N,N,N-triethyl-, hydrogen sulfate (1:1)
Ammonium, tetraethyl-, sulfate (1:1)
Ethanaminium, N,N,N-triethyl-, hydrogen sulfate
Tetraethylammonium hydrogen sulfate
Tetraethylammonium bisulfate
Identifiers:
SMILES:
CC[N+](CC)(CC)CC.O=S(=O)([O-])O
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
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 | 227.33 g/mol | CAS Common Chemistry |
| 227.326 g/mol | RDKit | |
| 227.119129152 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.75040000000004 | RDKit |
