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Molecule
N-[4-[(9,10-Dihydro-4-Hydroxy-9,10-Dioxo-1-Anthracenyl)Amino]Phenyl]Acetamide
CAS: 67905-17-3 · C22H16N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67905-17-3
- Molecular Formula
- C22H16N2O4
- Molecular Mass
- 372.38 g/mol
Identifiers
CAS Registry Number
67905-17-3
SMILES
CC(O)=Nc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1
InChI Key
DAPGHBPTUCXSRG-UHFFFAOYSA-N
InChI
InChI=1S/C22H16N2O4/c1-12(25)23-13-6-8-14(9-7-13)24-17-10-11-18(26)20-19(17)21(27)15-4-2-3-5-16(15)22(20)28/h2-11,24,26H,1H3,(H,23,25)
Names and Synonyms
- N-[4-[(9,10-Dihydro-4-Hydroxy-9,10-Dioxo-1-Anthracenyl)Amino]Phenyl]Acetamide Synonym
- Acetamide, N-[4-[(9,10-dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]phenyl]- Synonym
- Acetanilide, 4′-(4-hydroxy-1-anthraquinonylamino)- Synonym
- N-[4-[(9,10-Dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]phenyl]acetamide Synonym
- 1-(p-Acetamidoanilino)-4-hydroxyanthraquinone Synonym
- C.I. 60744 Synonym
- C.I. Solvent Blue 122 Synonym
- Solvent Blue 122 Synonym
- Polysynthren Blue G Synonym
- Polysynthren Blue R Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.38 g/mol | CAS Common Chemistry |
| 372.38000000000005 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(O)C13)NC4=CC=C(C=C4)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H16N2O4/c1-12(25)23-13-6-8-14(9-7-13)24-17-10-11-18(26)20-19(17)21(27)15-4-2-3-5-16(15)22(20)28/h2-11,24,26H,1H3,(H,23,25) | CAS Common Chemistry |
| InChI Key | InChIKey=DAPGHBPTUCXSRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-[(9,10-Dihydro-4-hydroxy-9,10-dioxo-1-anthracenyl)amino]phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.99000000000001 Ų | RDKit |
| 98.99 Ų | RDKit | |
| LogP | 4.519100000000003 | RDKit |
| 4.5191 | RDKit | |
| Molar Refractivity | 106.53630000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 372.111006992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 372.38 g/mol. Edit any field — others recompute live.
