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Molecule
2-Naphthalenesulfonic Acid, 6-Amino-3-[2-[4-[2-(4-Aminophenyl)Diazenyl]-2-Methoxy-5-Methylphenyl]Diazenyl]-4-Hydroxy-, Sodium Salt (1:1)
CAS: 2945-96-2 · C24H22N6NaO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2945-96-2
- Molecular Formula
- C24H22N6NaO5S
- Molecular Mass
- 529.53 g/mol
Identifiers
CAS Registry Number
2945-96-2
SMILES
COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N=Nc1c(S(=O)(=O)O)cc2ccc(N)cc2c1O.[Na]
InChI Key
AFPWARVIYUUDIM-UHFFFAOYSA-N
InChI
InChI=1S/C24H22N6O5S.Na/c1-13-9-20(21(35-2)12-19(13)28-27-17-7-5-15(25)6-8-17)29-30-23-22(36(32,33)34)10-14-3-4-16(26)11-18(14)24(23)31;/h3-12,31H,25-26H2,1-2H3,(H,32,33,34);
Names and Synonyms
- 2-Naphthalenesulfonic Acid, 6-Amino-3-[2-[4-[2-(4-Aminophenyl)Diazenyl]-2-Methoxy-5-Methylphenyl]Diazenyl]-4-Hydroxy-, Sodium Salt (1:1) Synonym
- 2-Naphthalenesulfonic acid, 6-amino-3-[2-[4-[2-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxy-, sodium salt (1:1) Synonym
- C.I. Direct Black 17, monosodium salt Synonym
- C.I. Direct Black 17 Synonym
- Zambesi Black D Synonym
- 2-Naphthalenesulfonic acid, 6-amino-3-[[4-[(4-aminophenyl)azo]-2-methoxy-5-methylphenyl]azo]-4-hydroxy-, monosodium salt Synonym
- C.I. 27700 Synonym
- Azine Fast Black D Synonym
- Azogen Black D Synonym
- Benzamin Black DS Synonym
- Benzanil Fast Black D Synonym
- Benzo Grey LBGV Synonym
- Carbide Black D Synonym
- Carbide Black DU Synonym
- Chloramine Black SD Synonym
- Chlorazol Diazo Black SD Synonym
- Chrome Leather Black D Synonym
- Diacotton Fast Black D Synonym
- Diaphtogene Black D Synonym
- Diazamine Black D Synonym
- Diazine Black DR Synonym
- Diazo Black D Synonym
- Diazo Fast Black D Synonym
- Diazo Fast Black MD Synonym
- Diazol Black SD Synonym
- Diazophenyl Black D Synonym
- Diazophenyl Black DC Synonym
- Direct Black 17 Synonym
- Durazol Gray B Synonym
- Fenamin Diazo Black D Synonym
- Giuba Black D Synonym
- Hispadiazo Black D Synonym
- Indigene Black D Synonym
- Japanol Fast Black D Synonym
- Kayaku Direct Fast Black D Synonym
- Mitsui Direct Black D Synonym
- Phenazo Black D Synonym
- Telon Fast Black PE Synonym
- Tertrodirect Black ZD Synonym
- Triamine Black D Synonym
- Vondacel Black D Synonym
- Zambesi Black DA-CF Synonym
- Direct Fast Black D Synonym
- Japanol Fast Black D Conc Synonym
- Pyrazol Black D Synonym
- Direct Grey D Synonym
- Direct Gray D Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.53 g/mol | CAS Common Chemistry |
| 529.5340000000002 g/mol | RDKit | |
| 529.534 g/mol | RDKit | |
| 530.535 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C=1C=C2C=CC(N)=CC2=C(O)C1N=NC3=CC(=C(N=NC4=CC=C(N)C=C4)C=C3OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H22N6O5S.Na/c1-13-9-20(21(35-2)12-19(13)28-27-17-7-5-15(25)6-8-17)29-30-23-22(36(32,33)34)10-14-3-4-16(26)11-18(14)24(23)31;/h3-12,31H,25-26H2,1-2H3,(H,32,33,34); | CAS Common Chemistry |
| InChI Key | InChIKey=AFPWARVIYUUDIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Naphthalenesulfonic acid, 6-amino-3-[2-[4-[2-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxy-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 185.30999999999997 Ų | RDKit |
| 185.31 Ų | RDKit | |
| LogP | 5.723520000000005 | RDKit |
| 5.7235 | RDKit | |
| Molar Refractivity | 142.53119999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 529.127008084 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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| 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 = 529.53 g/mol. Edit any field — others recompute live.
