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Molecule
Azure Ii
CAS: 37247-10-2 · C31H34Cl2N6S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37247-10-2
- Molecular Formula
- C31H34Cl2N6S2
- Molecular Mass
- 625.70 g/mol
Identifiers
CAS Registry Number
37247-10-2
SMILES
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.CNc1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-].[Cl-]
InChI Key
XHDUSHSYEOGBGJ-UHFFFAOYSA-L
InChI
InChI=1S/C16H18N3S.C15H16N3S.2ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h5-10H,1-4H3;4-9,16H,1-3H3;2*1H/q2*+1;;/p-2
Names and Synonyms
- Azure Ii Common Name
- Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride (1:1), mixt. with 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium chloride (1:1) Synonym
- Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride, mixt. with 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium chloride Synonym
- Phenothiazin-5-ium, 3-(dimethylamino)-7-(methylamino)-, chloride, mixt. contg. Synonym
- Azure II Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 625.70 g/mol | CAS Common Chemistry |
| 625.6950000000002 g/mol | RDKit | |
| 625.695 g/mol | RDKit | |
| 625.675 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].[Cl-].N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)NC.N=1C2=CC=C(C=C2[S+]=C3C=C(C=CC13)N(C)C)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N3S.C15H16N3S.2ClH/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12;;/h5-10H,1-4H3;4-9,16H,1-3H3;2*1H/q2*+1;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=XHDUSHSYEOGBGJ-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Azure II | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 47.53000000000001 Ų | RDKit |
| 47.53 Ų | RDKit | |
| LogP | 1.7089000000000005 | RDKit |
| 1.7089 | RDKit | |
| Molar Refractivity | 175.5936999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2258 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 624.166342448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 625.70 g/mol. Edit any field — others recompute live.
