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1-Methoxyphenazine Methosulfate
CAS: 65162-13-2 | C15H16N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65162-13-2
Molecular Formula:
C15H16N2O5S
Molecular Mass:
336.37 g/mol
Names and Synonyms:
1-Methoxyphenazine Methosulfate
Phenazinium, 1-methoxy-5-methyl-, methyl sulfate (1:1)
Phenazinium, 1-methoxy-5-methyl-, methyl sulfate
1-Methoxy-5-methylphenazinium methyl sulfate
1-Methoxyphenazine methosulfate
Methoxy-PMS
MPMS
1-Methoxy PMS
1-Methoxy-5-methylphenazium methyl sulfate
Identifiers:
SMILES:
COS(=O)(=O)[O-].COc1cccc2c1nc1ccccc1[n+]2C
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
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 | 336.37 g/mol | CAS Common Chemistry |
| 336.369 g/mol | RDKit | |
| 336.077992612 g/mol | RDKit | |
| 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 | RDKit |
