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Molecule
N-(2,4-Dimethylphenyl)-3-Hydroxy-4-[2-(2-Hydroxyphenyl)Diazenyl]-2-Naphthalenecarboxamide
CAS: 523-67-1 · C25H21N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 523-67-1
- Molecular Formula
- C25H21N3O3
- Molecular Mass
- 411.46 g/mol
Identifiers
CAS Registry Number
523-67-1
SMILES
Cc1ccc(N=C(O)c2cc3ccccc3c(N=Nc3ccccc3O)c2O)c(C)c1
InChI Key
JSSROCUNTZVPCI-UHFFFAOYSA-N
InChI
InChI=1S/C25H21N3O3/c1-15-11-12-20(16(2)13-15)26-25(31)19-14-17-7-3-4-8-18(17)23(24(19)30)28-27-21-9-5-6-10-22(21)29/h3-14,29-30H,1-2H3,(H,26,31)
Names and Synonyms
- N-(2,4-Dimethylphenyl)-3-Hydroxy-4-[2-(2-Hydroxyphenyl)Diazenyl]-2-Naphthalenecarboxamide Systematic Name
- 2-Naphthalenecarboxamide, N-(2,4-dimethylphenyl)-3-hydroxy-4-[2-(2-hydroxyphenyl)diazenyl]- Synonym
- 2-Naphtho-2′,4′-xylidide, 3-hydroxy-4-[(o-hydroxyphenyl)azo]- Synonym
- 2-Naphthalenecarboxamide, N-(2,4-dimethylphenyl)-3-hydroxy-4-[(2-hydroxyphenyl)azo]- Synonym
- N-(2,4-Dimethylphenyl)-3-hydroxy-4-[2-(2-hydroxyphenyl)diazenyl]-2-naphthalenecarboxamide Synonym
- Xylidine Blue II Synonym
- Xylylazo Violet II Synonym
- Xylidyl Blue II Synonym
- Magon Synonym
- NSC 374898 Synonym
- 2-[2-Hydroxy-3-(2,4-xylylcarbamoyl)-1-naphthylazo]phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.46 g/mol | CAS Common Chemistry |
| 411.4610000000002 g/mol | RDKit | |
| 411.461 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1C)C)C2=CC=3C=CC=CC3C(N=NC=4C=CC=CC4O)=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C25H21N3O3/c1-15-11-12-20(16(2)13-15)26-25(31)19-14-17-7-3-4-8-18(17)23(24(19)30)28-27-21-9-5-6-10-22(21)29/h3-14,29-30H,1-2H3,(H,26,31) | CAS Common Chemistry |
| InChI Key | InChIKey=JSSROCUNTZVPCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2,4-Dimethylphenyl)-3-hydroxy-4-[2-(2-hydroxyphenyl)diazenyl]-2-naphthalenecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 97.77000000000001 Ų | RDKit |
| 97.77 Ų | RDKit | |
| LogP | 6.919540000000007 | RDKit |
| 6.9195 | RDKit | |
| Molar Refractivity | 122.63740000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.08 | RDKit |
| Exact Mass | 411.15829153199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 411.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C25H21N3O3.
