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Molecule
1-Methoxyphenazine Methosulfate
CAS: 65162-13-2 · C15H16N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65162-13-2
- Molecular Formula
- C15H16N2O5S
- Molecular Mass
- 336.37 g/mol
Identifiers
CAS Registry Number
65162-13-2
SMILES
COS(=O)(=O)[O-].COc1cccc2c1nc1ccccc1[n+]2C
InChI Key
MASUWVVNWALEEM-UHFFFAOYSA-M
InChI
InChI=1S/C14H13N2O.CH4O4S/c1-16-11-7-4-3-6-10(11)15-14-12(16)8-5-9-13(14)17-2;1-5-6(2,3)4/h3-9H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
Names and Synonyms
- 1-Methoxyphenazine Methosulfate Synonym
- Phenazinium, 1-methoxy-5-methyl-, methyl sulfate (1:1) Synonym
- Phenazinium, 1-methoxy-5-methyl-, methyl sulfate Synonym
- 1-Methoxy-5-methylphenazinium methyl sulfate Synonym
- 1-Methoxyphenazine methosulfate Synonym
- Methoxy-PMS Synonym
- MPMS Synonym
- 1-Methoxy PMS Synonym
- 1-Methoxy-5-methylphenazium methyl sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 336.37 g/mol | CAS Common Chemistry |
| 336.369 g/mol | RDKit | |
| 336.362 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)([O-])OC.N=1C=2C=CC=CC2[N+](=C3C=CC=C(OC)C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N2O.CH4O4S/c1-16-11-7-4-3-6-10(11)15-14-12(16)8-5-9-13(14)17-2;1-5-6(2,3)4/h3-9H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MASUWVVNWALEEM-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 1-Methoxyphenazine methosulfate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 92.43 Ų | RDKit |
| LogP | 1.3141 | RDKit |
| Molar Refractivity | 83.68320000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 336.077992612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 336.37 g/mol. Edit any field — others recompute live.
