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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)
Brasilazol Black BH
Blue BH
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)
C.I. Direct Blue 2, trisodium salt
Direct Diazo Black S
C.I. Direct Blue 2
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
C.I. 22590
Airedale Black BHD
Aizen Direct Black BH
Altazine Black BH
Amanil Developed Black BHSW
Atul Developed Black BT
Azine Diazo Black BHK
Azocard Blue BH
Azomine Black BH
Belamine Diazo Black BH
Bencidal Navy Blue BH
Benzanil Black BH
Benzo Black Blue BH
Benzo Black Blue FBH
Calcoloid Diazo Black BHL
Calcomine Diazo Black BHD
Calcomine Diazo Black BTCW
Chloramine Black BH
Chlorazol Black BH
Chlorazol Leather Black BH
Chrome Leather Black BH
Chrome Leather Black CR
Chrome Leather Black DS
Chrome Leather Dark Blue BHM
Cutamin Dark Blue CB
Diacotton Black BH
Diamine Black BH
Diamine Black BHM
Diaminogene Velour Black B
Dianil Dark Blue H
Diaphtamine Black BH
Diazine Black H
Diazine Black BHC
Diazine Black HDW
Diazine Black HNJ
Diazo Black BH
Diazo Black BHN-CF
Diazo Black BHSW
Diazo Black BHSWK
Diazo Black CR
Diazo Direct Black N
Diazo Fast Black BH
Diazo Fast Black MBH
Diazol Black BH
Diazo Navy Blue BH
Diazophenyl Black BH
Diphenyl Blue Black GHS
Diphenyl Blue Black MBH
Direct Black BH
Direct Blue Black BH
Direct Dark Blue BH
Direct Diazo Black
Direct Navy Blue BH
Eniazol Blue Black BHN
Fenamin Navy Blue H
Direct Diazo Black C
Direct Diazo Black N
Fixanol Blue BH
Indoxine KL
Japanol Black BHK
Kayaku Direct Black BH
Melantherine BH
Melantherine BHX
Mitsui Direct Black BH
Navy Blue EMBL
Neklamin Black BH
Paramine Black BH
Phenazo Black BH
Pheno Navy Blue
Pontamine Deep Blue BH
Pontamine Diazo Black BHSW
Symulon Direct Black BH
Tertrodirect Black BH
Tertrodirect Black BHS
Union Fast Navy Blue DS
Vondacel Dark Blue BH
Zambesi Dark Blue BH
Orbamin Black BH

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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 5.664100000000006 RDKit
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

Molar

Property Value Source
Molar Refractivity 206.98619999999988 RDKit

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