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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
Loading 3D structure...
Basic Information
CAS Registry Number:
2945-96-2
Molecular Formula:
C24H22N6NaO5S
Molecular Mass:
529.53 g/mol
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)
2-Naphthalenesulfonic acid, 6-amino-3-[2-[4-[2-(4-aminophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxy-, sodium salt (1:1)
C.I. Direct Black 17, monosodium salt
C.I. Direct Black 17
Zambesi Black D
2-Naphthalenesulfonic acid, 6-amino-3-[[4-[(4-aminophenyl)azo]-2-methoxy-5-methylphenyl]azo]-4-hydroxy-, monosodium salt
C.I. 27700
Azine Fast Black D
Azogen Black D
Benzamin Black DS
Benzanil Fast Black D
Benzo Grey LBGV
Carbide Black D
Carbide Black DU
Chloramine Black SD
Chlorazol Diazo Black SD
Chrome Leather Black D
Diacotton Fast Black D
Diaphtogene Black D
Diazamine Black D
Diazine Black DR
Diazo Black D
Diazo Fast Black D
Diazo Fast Black MD
Diazol Black SD
Diazophenyl Black D
Diazophenyl Black DC
Direct Black 17
Durazol Gray B
Fenamin Diazo Black D
Giuba Black D
Hispadiazo Black D
Indigene Black D
Japanol Fast Black D
Kayaku Direct Fast Black D
Mitsui Direct Black D
Phenazo Black D
Telon Fast Black PE
Tertrodirect Black ZD
Triamine Black D
Vondacel Black D
Zambesi Black DA-CF
Direct Fast Black D
Japanol Fast Black D Conc
Pyrazol Black D
Direct Grey D
Direct Gray D
Identifiers:
SMILES:
COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N=Nc1c(S(=O)(=O)O)cc2ccc(N)cc2c1O.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 | 529.53 g/mol | CAS Common Chemistry |
| 529.5340000000002 g/mol | RDKit | |
| 529.127008084 g/mol | RDKit | |
| 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 |
| LogP | 5.723520000000005 | RDKit |
| Molar Refractivity | 142.53119999999996 | RDKit |
