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Molecule
Congo Red
CAS: 573-58-0 · C32H24N6Na2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 573-58-0
- Molecular Formula
- C32H24N6Na2O6S2
- Molecular Mass
- 698.69 g/mol
Identifiers
CAS Registry Number
573-58-0
SMILES
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12.[Na].[Na]
InChI Key
ZADMRLXZHUPGBF-UHFFFAOYSA-N
InChI
InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;
Names and Synonyms
- Congo Red Synonym
- 1-Naphthalenesulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(2,1-diazenediyl)]bis[4-amino-, sodium salt (1:2) Synonym
- C.I. Direct Red 28, disodium salt Synonym
- 1-Naphthalenesulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(azo)]bis[4-amino-, disodium salt Synonym
- C.I. 22120 Synonym
- Atlantic Congo Red Synonym
- Atul Congo Red Synonym
- Azocard Red Congo Synonym
- Benzo Congo Red Synonym
- Brasilamina Congo 4B Synonym
- Congo Red L Synonym
- Congo Red N Synonym
- Congo Red 4B Synonym
- Congo Red CR Synonym
- Congo Red H Synonym
- Congo Red R Synonym
- Congo Red RS Synonym
- Congo Red M Synonym
- Congo Red W Synonym
- Congo Red 4BX Synonym
- Cotton Red L Synonym
- Cotton Red 4BC Synonym
- Diacotton Congo Red Synonym
- Direct Red C Synonym
- Direct Red K Synonym
- Direct Red 28 Synonym
- Direct Red DC-CF Synonym
- Erie Congo 4B Synonym
- Cotton Red 5B Synonym
- Hispamin Congo 4B Synonym
- Kayaku Congo Red Synonym
- Mitsui Congo Red Synonym
- Peeramine Congo Red Synonym
- Sugai Congo Red Synonym
- Tertrodirect Red C Synonym
- Trisulfon Congo Red Synonym
- Vondacel Red CL Synonym
- Congo red Synonym
- C.I. Direct Red 28 Synonym
- Congo Red sodium salt Synonym
- Congo Red WS Synonym
- Haemomedical Synonym
- Haemonorm Synonym
- Hemorrhagyl Synonym
- Solucongo Synonym
- Red K (dye) Synonym
- Congo Red K Synonym
- Direct Congo Red Synonym
- Congo Red TS Synonym
- Direct Red R Synonym
- Congo red disodium salt Synonym
- Direct Scarlet 4B Synonym
- Congo Red 4BS Synonym
- Congo Red Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 698.69 g/mol | CAS Common Chemistry |
| 698.6940000000003 g/mol | RDKit | |
| 698.694 g/mol | RDKit | |
| 700.696 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC=4C=C(C=5C=CC=CC5C4N)S(=O)(=O)O)C=C3)=C(N)C=6C=CC=CC61 | CAS Common Chemistry |
| InChI | InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);; | CAS Common Chemistry |
| InChI Key | InChIKey=ZADMRLXZHUPGBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Congo red | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 210.21999999999997 Ų | RDKit |
| 210.22 Ų | RDKit | |
| LogP | 7.387000000000007 | RDKit |
| 7.387 | RDKit | |
| Molar Refractivity | 188.08799999999977 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 698.0994130480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
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MW = 698.69 g/mol. Edit any field — others recompute live.
