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Molecule
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 Mass
- 940.05 g/mol
Identifiers
CAS Registry Number
99576-15-5
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 Key
SMNOXXBSDFICFT-UHFFFAOYSA-N
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);;
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) Systematic Name
- Acid Black NT 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
- 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
- C.I. Acid Black 210 Synonym
- Luganil Black TS Synonym
- Acid Black 210 Synonym
- Coriamine Black NT Synonym
- C.I. 300285 Synonym
- Luganil Black NT Synonym
- Lederos 210 Synonym
- Acidal-Black CCX Synonym
- Coriamine Black E 3G Synonym
- Derma Carbon AF 135 Synonym
- Acid Black BRL Synonym
- Coriamine Black 3G Synonym
- Acid Black SF Synonym
- Everlan Black NGS Synonym
- Kemacid Black N.SPH Synonym
- Ambicid Black G Synonym
- Victalan Black J Synonym
- Pacid Black 210 Synonym
- Vicoacid Black J Synonym
- Basacid Black X 32 Liquid Synonym
- Setaderm Black NT Synonym
- Airedale Black FGT Synonym
- Sandal Acid Black NT Synonym
- Formo Leather Black Supra Synonym
- Acid Black 6-GNR Synonym
- Derma Carbon AF Synonym
- Everlan Black FG Synonym
- Ratna Acid Black NB Synonym
- Dermacid Black NG Synonym
- Everlan Black RS Synonym
- Indacid Black NT Synonym
- Triacor Black TNL Synonym
- Acid Black NTR Synonym
- Colocid Black NT Synonym
- Acid Black AB Synonym
- Vilmacor Black LT Synonym
- Dycosacid Black NG Synonym
- Basacid Black X32 Synonym
- Covasol Black NR Synonym
- Covalene Black NR Synonym
- Chemiderm Black TS Synonym
- Ritaleather Black RNT Synonym
- Everlan Black NG Synonym
- Daedo Acid Black NT Synonym
- Vilmacor Black NT Synonym
- Airedale Black FGL Synonym
- Dynacid Black 2AO Synonym
- Apollo Leather Black NT Synonym
- Korostan Black BN Synonym
- Everlan Black GS Synonym
- Lederos Black Synonym
- Durapel Black NT Synonym
- Baygenal Black TDE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 940.05 g/mol | CAS Common Chemistry |
| 940.0529999999998 g/mol | RDKit | |
| 940.053 g/mol | RDKit | |
| 942.048 g/mol | chempirical lib | |
| Canonical SMILES | [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 | CAS Common Chemistry |
| 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);; | CAS Common Chemistry |
| InChI Key | InChIKey=SMNOXXBSDFICFT-UHFFFAOYSA-N | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 370.49999999999994 Ų | RDKit |
| 370.5 Ų | RDKit | |
| LogP | 6.979000000000005 | RDKit |
| 6.979 | RDKit | |
| Molar Refractivity | 225.74609999999987 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 939.0327770439998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
External Resources
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MW = 940.05 g/mol. Edit any field — others recompute live.
