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Azure Ii
CAS: 37247-10-2 | C31H34Cl2N6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37247-10-2
Molecular Formula:
C31H34Cl2N6S2
Molecular Mass:
625.70 g/mol
Names and Synonyms:
Azure Ii
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride (1:1), mixt. with 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium chloride (1:1)
Phenothiazin-5-ium, 3,7-bis(dimethylamino)-, chloride, mixt. with 3-(dimethylamino)-7-(methylamino)phenothiazin-5-ium chloride
Phenothiazin-5-ium, 3-(dimethylamino)-7-(methylamino)-, chloride, mixt. contg.
Azure II
Identifiers:
SMILES:
CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.CNc1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-].[Cl-]
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
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 | 625.70 g/mol | CAS Common Chemistry |
| 625.6950000000002 g/mol | RDKit | |
| 624.166342448 g/mol | RDKit | |
| 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 |
| LogP | 1.7089000000000005 | RDKit |
| Molar Refractivity | 175.5936999999996 | RDKit |
