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Molecule
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
Identifiers
CAS Registry Number
531-55-5
SMILES
CNc1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChI Key
KFZNPGQYVZZSNV-UHFFFAOYSA-M
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
Names and Synonyms
- Azure B Synonym
- Phenothiazin-5-ium, 3-(dimethylamino)-7-(methylamino)-, chloride (1:1) Synonym
- Phenothiazin-5-ium, 3-(dimethylamino)-7-(methylamino)-, chloride Synonym
- Azure B Synonym
- Trimethylthionine Synonym
- C.I. 52010 Synonym
- Methylene Azure Synonym
- Azure I Synonym
- Azur I Synonym
- 3-Methylamino-7-dimethylaminophenazathionium chloride Synonym
- Trimethylthionine chloride Synonym
- Azure B chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.83 g/mol | CAS Common Chemistry |
| 305.83400000000006 g/mol | RDKit | |
| 305.834 g/mol | RDKit | |
| 305.824 g/mol | chempirical lib | |
| 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 |
| 28.16 Ų | RDKit | |
| LogP | 0.8422999999999998 | RDKit |
| 0.8423 | RDKit | |
| Molar Refractivity | 85.40670000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 305.075346192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 305.83 g/mol. Edit any field — others recompute live.
