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Molecule
Phenazine Methosulfate
CAS: 299-11-6 · C14H14N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 299-11-6
- Molecular Formula
- C14H14N2O4S
- Molecular Mass
- 306.34 g/mol
Identifiers
CAS Registry Number
299-11-6
SMILES
COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21
InChI Key
RXGJTUSBYWCRBK-UHFFFAOYSA-M
InChI
InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1
Names and Synonyms
- Phenazine Methosulfate Synonym
- Phenazinium, 5-methyl-, methyl sulfate (1:1) Synonym
- 5-Methylphenazinium methyl sulfate Synonym
- Phenazinium, 5-methyl-, methyl sulfate Synonym
- N-Methylphenazonium methosulfate Synonym
- Phenazine methosulfate Synonym
- PMS Synonym
- N-Methylphenazinium methosulfate Synonym
- N-Methylphenazonium methosulphate Synonym
- 5-N-Methylphenazonium methosulfate Synonym
- N-Methylphenazinium methyl sulfate Synonym
- Phenazine methosulphate Synonym
- PMS (pharmaceutical) Synonym
- NSC 34661 Synonym
- 9-Methylphenazinium methyl sulfate Synonym
- N-Methylphenazine methosulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.34 g/mol | CAS Common Chemistry |
| 306.343 g/mol | RDKit | |
| 306.336 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])OC.N=1C=2C=CC=CC2[N+](=C3C=CC=CC13)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RXGJTUSBYWCRBK-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Phenazine methosulfate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 83.2 Ų | RDKit |
| LogP | 1.3054999999999999 | RDKit |
| 1.3055 | RDKit | |
| Molar Refractivity | 77.13120000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 306.067427928 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 |
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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 = 306.34 g/mol. Edit any field — others recompute live.
