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Molecule
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
Identifiers
CAS Registry Number
10510-77-7
SMILES
CCOS(=O)(=O)[O-].CC[n+]1c2ccccc2nc2ccccc21
InChI Key
VDJKJPMLWJWQIH-UHFFFAOYSA-M
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
Names and Synonyms
- Phenazine Ethosulfate Common Name
- N-Ethylphenazinium ethyl sulfate Synonym
- NSC 402863 Synonym
- Phenazinium, 5-ethyl-, ethyl sulfate (1:1) Synonym
- Phenazinium, 5-ethyl-, ethyl sulfate Synonym
- 5-Ethylphenazinium ethyl sulfate Synonym
- Sulfuric acid, monoethyl ester, ion(1-), 5-ethylphenazinium Synonym
- Phenazine ethosulfate Synonym
- N-Ethylphenazonium ethyl sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.40 g/mol | CAS Common Chemistry |
| 334.39700000000005 g/mol | RDKit | |
| 334.397 g/mol | RDKit | |
| 334.39 g/mol | chempirical lib | |
| 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 |
| 2.1785 | RDKit | |
| 2.33 | chempirical lib | |
| Molar Refractivity | 86.44120000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 334.09872805599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 334.40 g/mol. Edit any field — others recompute live.
