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2,7-Naphthalenedisulfonic Acid, 4-Amino-6-[2-[4-[[[4-[2-(2,4-Diaminophenyl)Diazenyl]Phenyl]Amino]Sulfonyl]Phenyl]Diazenyl]-5-Hydroxy-3-[2-(4-Nitrophenyl)Diazenyl]-, Potassium Salt (1:2)
CAS: 99576-15-5 | C34H27K2N11O11S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99576-15-5
Molecular Formula:
C34H27K2N11O11S3
Molecular Weight:
940.0529999999998 g/mol
Names and Synonyms:
2,7-Naphthalenedisulfonic Acid, 4-Amino-6-[2-[4-[[[4-[2-(2,4-Diaminophenyl)Diazenyl]Phenyl]Amino]Sulfonyl]Phenyl]Diazenyl]-5-Hydroxy-3-[2-(4-Nitrophenyl)Diazenyl]-, Potassium Salt (1:2)
Common Name
Baygenal Black TDE
Synonym
Durapel Black NT
Synonym
Lederos Black
Synonym
Everlan Black GS
Synonym
Korostan Black BN
Synonym
Apollo Leather Black NT
Synonym
Dynacid Black 2AO
Synonym
Airedale Black FGL
Synonym
Vilmacor Black NT
Synonym
Daedo Acid Black NT
Synonym
Everlan Black NG
Synonym
Ritaleather Black RNT
Synonym
Chemiderm Black TS
Synonym
Covalene Black NR
Synonym
Covasol Black NR
Synonym
Basacid Black X32
Synonym
Dycosacid Black NG
Synonym
Vilmacor Black LT
Synonym
Acid Black AB
Synonym
Colocid Black NT
Synonym
Acid Black NTR
Synonym
Triacor Black TNL
Synonym
Indacid Black NT
Synonym
Everlan Black RS
Synonym
Dermacid Black NG
Synonym
Ratna Acid Black NB
Synonym
Everlan Black FG
Synonym
Derma Carbon AF
Synonym
Acid Black 6-GNR
Synonym
Formo Leather Black Supra
Synonym
Sandal Acid Black NT
Synonym
Airedale Black FGT
Synonym
Setaderm Black NT
Synonym
Basacid Black X 32 Liquid
Synonym
Vicoacid Black J
Synonym
Pacid Black 210
Synonym
Victalan Black J
Synonym
Ambicid Black G
Synonym
Kemacid Black N.SPH
Synonym
Everlan Black NGS
Synonym
Acid Black SF
Synonym
Coriamine Black 3G
Synonym
Acid Black BRL
Synonym
Derma Carbon AF 135
Synonym
Coriamine Black E 3G
Synonym
Acidal-Black CCX
Synonym
Lederos 210
Synonym
Luganil Black NT
Synonym
C.I. 300285
Synonym
Coriamine Black NT
Synonym
Acid Black 210
Synonym
Luganil Black TS
Synonym
C.I. Acid Black 210
Synonym
2,7-Naphthalenedisulfonic acid, 4-amino-6-[[4-[[[4-[(2,4-diaminophenyl)azo]phenyl]amino]sulfonyl]phenyl]azo]-5-hydroxy-3-[(4-nitrophenyl)azo]-, dipotassium salt
Synonym
2,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[4-[[[4-[2-(2,4-diaminophenyl)diazenyl]phenyl]amino]sulfonyl]phenyl]diazenyl]-5-hydroxy-3-[2-(4-nitrophenyl)diazenyl]-, potassium salt (1:2)
Synonym
Acid Black NT
Synonym
Identifiers:
SMILES:
Nc1ccc(N=Nc2ccc(NS(=O)(=O)c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccc([N+](=O)[O-])cc6)c(N)c5c4O)cc3)cc2)c(N)c1.[K].[K]
InChI:
InChI=1S/C34H27N11O11S3.2K/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48;;/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56);;
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 | 940.05 g/mol | Legacy Database |
| cas-canonical-smile | [K].O=N(=O)C1=CC=C(N=NC=2C(N)=C3C(O)=C(N=NC4=CC=C(C=C4)S(=O)(=O)NC5=CC=C(N=NC6=CC=C(N)C=C6N)C=C5)C(=CC3=CC2S(=O)(=O)O)S(=O)(=O)O)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C34H27N11O11S3.2K/c35-19-1-14-27(26(36)17-19)41-38-20-2-4-23(5-3-20)44-57(49,50)25-12-8-22(9-13-25)40-43-33-29(59(54,55)56)16-18-15-28(58(51,52)53)32(31(37)30(18)34(33)46)42-39-21-6-10-24(11-7-21)45(47)48;;/h1-17,44,46H,35-37H2,(H,51,52,53)(H,54,55,56);; None | Legacy Database |
| cas-inchi-key | InChIKey=SMNOXXBSDFICFT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[4-[[[4-[2-(2,4-diaminophenyl)diazenyl]phenyl]amino]sulfonyl]phenyl]diazenyl]-5-hydroxy-3-[2-(4-nitrophenyl)diazenyl]-, potassium salt (1:2) None | Legacy Database |
| LogP | 6.979000000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 940.0529999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 939.0327770439998 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 61 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 18 count | RDKit |
| Hydrogen Bond Donors | 7 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 12 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 370.49999999999994 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 225.74609999999987 | RDKit |