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Phenazine Ethosulfate
CAS: 10510-77-7 | C16H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10510-77-7
Molecular Formula:
C16H18N2O4S
Molecular Mass:
334.40 g/mol
Names and Synonyms:
Phenazine Ethosulfate
N-Ethylphenazinium ethyl sulfate
NSC 402863
Phenazinium, 5-ethyl-, ethyl sulfate (1:1)
Phenazinium, 5-ethyl-, ethyl sulfate
5-Ethylphenazinium ethyl sulfate
Sulfuric acid, monoethyl ester, ion(1-), 5-ethylphenazinium
Phenazine ethosulfate
N-Ethylphenazonium ethyl sulfate
Identifiers:
SMILES:
CCOS(=O)(=O)[O-].CC[n+]1c2ccccc2nc2ccccc21
InChI:
InChI=1S/C14H13N2.C2H6O4S/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;1-2-6-7(3,4)5/h3-10H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
Key Properties
Melting Point
190 °C
CAS Common Chemistry
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 | 334.40 g/mol | CAS Common Chemistry |
| 334.39700000000005 g/mol | RDKit | |
| 334.09872805599997 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)([O-])OCC.N=1C=2C=CC=CC2[N+](=C3C=CC=CC13)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N2.C2H6O4S/c1-2-16-13-9-5-3-7-11(13)15-12-8-4-6-10-14(12)16;1-2-6-7(3,4)5/h3-10H,2H2,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VDJKJPMLWJWQIH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | Phenazine ethosulfate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.2 Ų | RDKit |
| LogP | 2.1784999999999997 | RDKit |
| Molar Refractivity | 86.44120000000005 | RDKit |
