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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)
Baygenal Black TDE
Durapel Black NT
Lederos Black
Everlan Black GS
Korostan Black BN
Apollo Leather Black NT
Dynacid Black 2AO
Airedale Black FGL
Vilmacor Black NT
Daedo Acid Black NT
Everlan Black NG
Ritaleather Black RNT
Chemiderm Black TS
Covalene Black NR
Covasol Black NR
Basacid Black X32
Dycosacid Black NG
Vilmacor Black LT
Acid Black AB
Colocid Black NT
Acid Black NTR
Triacor Black TNL
Indacid Black NT
Everlan Black RS
Dermacid Black NG
Ratna Acid Black NB
Everlan Black FG
Derma Carbon AF
Acid Black 6-GNR
Formo Leather Black Supra
Sandal Acid Black NT
Airedale Black FGT
Setaderm Black NT
Basacid Black X 32 Liquid
Vicoacid Black J
Pacid Black 210
Victalan Black J
Ambicid Black G
Kemacid Black N.SPH
Everlan Black NGS
Acid Black SF
Coriamine Black 3G
Acid Black BRL
Derma Carbon AF 135
Coriamine Black E 3G
Acidal-Black CCX
Lederos 210
Luganil Black NT
C.I. 300285
Coriamine Black NT
Acid Black 210
Luganil Black TS
C.I. Acid Black 210
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
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)
Acid Black NT

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.

External Resources

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

Molar

Property Value Source
Molar Refractivity 225.74609999999987 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

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