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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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
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.
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 |