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Azure B
CAS: 531-55-5 | C15H16ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
531-55-5
Molecular Formula:
C15H16ClN3S
Molecular Mass:
305.83 g/mol
Names and Synonyms:
Azure B
Phenothiazin-5-ium, 3-(dimethylamino)-7-(methylamino)-, chloride (1:1)
Phenothiazin-5-ium, 3-(dimethylamino)-7-(methylamino)-, chloride
Azure B
Trimethylthionine
C.I. 52010
Methylene Azure
Azure I
Azur I
3-Methylamino-7-dimethylaminophenazathionium chloride
Trimethylthionine chloride
Azure B chloride
Identifiers:
SMILES:
CNc1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChI:
InChI=1S/C15H16N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9,16H,1-3H3;1H/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 | 305.83 g/mol | CAS Common Chemistry |
| 305.83400000000006 g/mol | RDKit | |
| 305.075346192 g/mol | RDKit | |
| Canonical SMILES | [Cl-].N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N3S.ClH/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;/h4-9,16H,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KFZNPGQYVZZSNV-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Azure B | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.160000000000004 Ų | RDKit |
| LogP | 0.8422999999999998 | RDKit |
| Molar Refractivity | 85.40670000000003 | RDKit |
