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2,7-Naphthalenedisulfonic Acid, 5-Amino-3-[2-[4′-[2-(7-Amino-1-Hydroxy-3-Sulfo-2-Naphthalenyl)Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]-4-Hydroxy-, Sodium Salt (1:3)
CAS: 2429-73-4 | C32H24N6Na3O11S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2429-73-4
Molecular Formula:
C32H24N6Na3O11S3
Molecular Weight:
833.7460000000003 g/mol
Names and Synonyms:
2,7-Naphthalenedisulfonic Acid, 5-Amino-3-[2-[4′-[2-(7-Amino-1-Hydroxy-3-Sulfo-2-Naphthalenyl)Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]-4-Hydroxy-, Sodium Salt (1:3)
Synonym
Brasilazol Black BH
Synonym
Blue BH
Synonym
2,7-Naphthalenedisulfonic acid, 5-amino-3-[2-[4′-[2-(7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-4-hydroxy-, sodium salt (1:3)
Synonym
C.I. Direct Blue 2, trisodium salt
Synonym
Direct Diazo Black S
Synonym
C.I. Direct Blue 2
Synonym
2,7-Naphthalenedisulfonic acid, 5-amino-3-[[4′-[(7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)azo][1,1′-biphenyl]-4-yl]azo]-4-hydroxy-, trisodium salt
Synonym
C.I. 22590
Synonym
Airedale Black BHD
Synonym
Aizen Direct Black BH
Synonym
Altazine Black BH
Synonym
Amanil Developed Black BHSW
Synonym
Atul Developed Black BT
Synonym
Azine Diazo Black BHK
Synonym
Azocard Blue BH
Synonym
Azomine Black BH
Synonym
Belamine Diazo Black BH
Synonym
Bencidal Navy Blue BH
Synonym
Benzanil Black BH
Synonym
Benzo Black Blue BH
Synonym
Benzo Black Blue FBH
Synonym
Calcoloid Diazo Black BHL
Synonym
Calcomine Diazo Black BHD
Synonym
Calcomine Diazo Black BTCW
Synonym
Chloramine Black BH
Synonym
Chlorazol Black BH
Synonym
Chlorazol Leather Black BH
Synonym
Chrome Leather Black BH
Synonym
Chrome Leather Black CR
Synonym
Chrome Leather Black DS
Synonym
Chrome Leather Dark Blue BHM
Synonym
Cutamin Dark Blue CB
Synonym
Diacotton Black BH
Synonym
Diamine Black BH
Synonym
Diamine Black BHM
Synonym
Diaminogene Velour Black B
Synonym
Dianil Dark Blue H
Synonym
Diaphtamine Black BH
Synonym
Diazine Black H
Synonym
Diazine Black BHC
Synonym
Diazine Black HDW
Synonym
Diazine Black HNJ
Synonym
Diazo Black BH
Synonym
Diazo Black BHN-CF
Synonym
Diazo Black BHSW
Synonym
Diazo Black BHSWK
Synonym
Diazo Black CR
Synonym
Diazo Direct Black N
Synonym
Diazo Fast Black BH
Synonym
Diazo Fast Black MBH
Synonym
Diazol Black BH
Synonym
Diazo Navy Blue BH
Synonym
Diazophenyl Black BH
Synonym
Diphenyl Blue Black GHS
Synonym
Diphenyl Blue Black MBH
Synonym
Direct Black BH
Synonym
Direct Blue Black BH
Synonym
Direct Dark Blue BH
Synonym
Direct Diazo Black
Synonym
Direct Navy Blue BH
Synonym
Eniazol Blue Black BHN
Synonym
Fenamin Navy Blue H
Synonym
Direct Diazo Black C
Synonym
Direct Diazo Black N
Synonym
Fixanol Blue BH
Synonym
Indoxine KL
Synonym
Japanol Black BHK
Synonym
Kayaku Direct Black BH
Synonym
Melantherine BH
Synonym
Melantherine BHX
Synonym
Mitsui Direct Black BH
Synonym
Navy Blue EMBL
Synonym
Neklamin Black BH
Synonym
Paramine Black BH
Synonym
Phenazo Black BH
Synonym
Pheno Navy Blue
Synonym
Pontamine Deep Blue BH
Synonym
Pontamine Diazo Black BHSW
Synonym
Symulon Direct Black BH
Synonym
Tertrodirect Black BH
Synonym
Tertrodirect Black BHS
Synonym
Union Fast Navy Blue DS
Synonym
Vondacel Dark Blue BH
Synonym
Zambesi Dark Blue BH
Synonym
Orbamin Black BH
Synonym
Identifiers:
SMILES:
Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1.[Na].[Na].[Na]
InChI:
InChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;;
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 833.75 g/mol | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)C1=CC(N)=C2C(O)=C(N=NC3=CC=C(C=C3)C4=CC=C(N=NC=5C(O)=C6C=C(N)C=CC6=CC5S(=O)(=O)O)C=C4)C(=CC2=C1)S(=O)(=O)O None | Legacy Database |
| cas-inchi | InChI=1S/C32H24N6O11S3.3Na/c33-20-6-1-18-12-26(51(44,45)46)29(31(39)24(18)14-20)37-35-21-7-2-16(3-8-21)17-4-9-22(10-5-17)36-38-30-27(52(47,48)49)13-19-11-23(50(41,42)43)15-25(34)28(19)32(30)40;;;/h1-15,39-40H,33-34H2,(H,41,42,43)(H,44,45,46)(H,47,48,49);;; None | Legacy Database |
| cas-inchi-key | InChIKey=ISKHIWSUDPZKOU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,7-Naphthalenedisulfonic acid, 5-amino-3-[2-[4′-[2-(7-amino-1-hydroxy-3-sulfo-2-naphthalenyl)diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-4-hydroxy-, sodium salt (1:3) None | Legacy Database |
| LogP | 5.664100000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 833.7460000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 833.0358264280002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 55 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 14 count | RDKit |
| Hydrogen Bond Donors | 7 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 305.04999999999995 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 206.98619999999988 | RDKit |