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Phenoxazin-5-Ium, 1-(Aminocarbonyl)-7-(Diethylamino)-3,4-Dihydroxy-, Chloride
CAS: 1562-90-9 | C17H18ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1562-90-9
Molecular Formula:
C17H18ClN3O4
Molecular Mass:
363.80 g/mol
Names and Synonyms:
Phenoxazin-5-Ium, 1-(Aminocarbonyl)-7-(Diethylamino)-3,4-Dihydroxy-, Chloride
Phenoxazin-5-ium, 1-(aminocarbonyl)-7-(diethylamino)-3,4-dihydroxy-, chloride (1:1)
C.I. Mordant Blue 14
Phenoxazin-5-ium, 1-(aminocarbonyl)-7-(diethylamino)-3,4-dihydroxy-, chloride
C.I. 51050
Celestin Blue
Celestine Blue B
Coreine Blue B
Coreine RR No. 65
Gallo Sky Blue B
Gallo Sky Blue S
Celestine Blue
Celestin Blue B
Identifiers:
SMILES:
CCN(CC)c1ccc2nc3c(C(=N)[O-])cc(O)c(O)c3[o+]c2c1.Cl
InChI:
InChI=1S/C17H17N3O4.ClH/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22;/h5-8H,3-4H2,1-2H3,(H3-,18,19,21,22,23);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 363.80 g/mol | CAS Common Chemistry |
| 363.8010000000001 g/mol | RDKit | |
| 363.09858373599997 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(N)C1=CC(O)=C(O)C2=[O+]C=3C=C(C=CC3N=C21)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H17N3O4.ClH/c1-3-20(4-2)9-5-6-11-13(7-9)24-16-14(19-11)10(17(18)23)8-12(21)15(16)22;/h5-8H,3-4H2,1-2H3,(H3-,18,19,21,22,23);1H | CAS Common Chemistry |
| InChI Key | InChIKey=VXAFJUDTZSMEFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenoxazin-5-ium, 1-(aminocarbonyl)-7-(diethylamino)-3,4-dihydroxy-, chloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.80000000000001 Ų | RDKit |
| LogP | 2.6269700000000014 | RDKit |
| Molar Refractivity | 96.8893 | RDKit |
