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Methylene Blue Trihydrate
CAS: 7220-79-3 | C16H24ClN3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7220-79-3
Molecular Formula:
C16H24ClN3O3S
Molecular Mass:
373.91 g/mol
Names and Synonyms:
Methylene Blue Trihydrate
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride, hydrate (1:1:3)
C.I. Basic Blue 9, trihydrate
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride, trihydrate
3,7-Bis(dimethylamino)phenazathionium chloride trihydrate
Methylene blue trihydrate
Identifiers:
SMILES:
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.O.O.[Cl-]
InChI:
InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/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 | 373.91 g/mol | CAS Common Chemistry |
| 373.9060000000002 g/mol | RDKit | |
| 373.1226903079999 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O.N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XQAXGZLFSSPBMK-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Methylene blue trihydrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 113.87 Ų | RDKit |
| LogP | -1.6075 | RDKit |
| Molar Refractivity | 101.02840000000003 | RDKit |
