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Molecule
Phenoxazin-5-Ium, 1-(Aminocarbonyl)-7-(Diethylamino)-3,4-Dihydroxy-, Chloride
CAS: 1562-90-9 · C17H18ClN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1562-90-9
- Molecular Formula
- C17H18ClN3O4
- Molecular Mass
- 363.80 g/mol
Identifiers
CAS Registry Number
1562-90-9
SMILES
CCN(CC)c1ccc2nc3c(C(=N)[O-])cc(O)c(O)c3[o+]c2c1.Cl
InChI Key
VXAFJUDTZSMEFN-UHFFFAOYSA-N
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
Names and Synonyms
- Phenoxazin-5-Ium, 1-(Aminocarbonyl)-7-(Diethylamino)-3,4-Dihydroxy-, Chloride Synonym
- Phenoxazin-5-ium, 1-(aminocarbonyl)-7-(diethylamino)-3,4-dihydroxy-, chloride (1:1) Synonym
- C.I. Mordant Blue 14 Synonym
- Phenoxazin-5-ium, 1-(aminocarbonyl)-7-(diethylamino)-3,4-dihydroxy-, chloride Synonym
- C.I. 51050 Synonym
- Celestin Blue Synonym
- Celestine Blue B Synonym
- Coreine Blue B Synonym
- Coreine RR No. 65 Synonym
- Gallo Sky Blue B Synonym
- Gallo Sky Blue S Synonym
- Celestine Blue Synonym
- Celestin Blue B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.80 g/mol | CAS Common Chemistry |
| 363.8010000000001 g/mol | RDKit | |
| 363.801 g/mol | RDKit | |
| 363.798 g/mol | chempirical lib | |
| 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 |
| 114.8 Ų | RDKit | |
| LogP | 2.6269700000000014 | RDKit |
| 2.627 | RDKit | |
| Molar Refractivity | 96.8893 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 363.09858373599997 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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20
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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 = 363.80 g/mol. Edit any field — others recompute live.
