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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 Weight:
698.6940000000003 g/mol
Names and Synonyms:
Congo Red
1-Naphthalenesulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(2,1-diazenediyl)]bis[4-amino-, sodium salt (1:2)
C.I. Direct Red 28, disodium salt
1-Naphthalenesulfonic acid, 3,3′-[[1,1′-biphenyl]-4,4′-diylbis(azo)]bis[4-amino-, disodium salt
C.I. 22120
Atlantic Congo Red
Atul Congo Red
Azocard Red Congo
Benzo Congo Red
Brasilamina Congo 4B
Congo Red L
Congo Red N
Congo Red 4B
Congo Red CR
Congo Red H
Congo Red R
Congo Red RS
Congo Red M
Congo Red W
Congo Red 4BX
Cotton Red L
Cotton Red 4BC
Diacotton Congo Red
Direct Red C
Direct Red K
Direct Red 28
Direct Red DC-CF
Erie Congo 4B
Cotton Red 5B
Hispamin Congo 4B
Kayaku Congo Red
Mitsui Congo Red
Peeramine Congo Red
Sugai Congo Red
Tertrodirect Red C
Trisulfon Congo Red
Vondacel Red CL
Congo red
C.I. Direct Red 28
Congo Red sodium salt
Congo Red WS
Haemomedical
Haemonorm
Hemorrhagyl
Solucongo
Red K (dye)
Congo Red K
Direct Congo Red
Congo Red TS
Direct Red R
Congo red disodium salt
Direct Scarlet 4B
Congo Red 4BS
Congo Red
Identifiers:
SMILES:
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12.[Na].[Na]
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);;
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 | 698.69 g/mol | Legacy Database |
| cas-canonical-smile | [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 None | Legacy Database |
| cas-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);; None | Legacy Database |
| cas-inchi-key | InChIKey=ZADMRLXZHUPGBF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >360 °C None | Legacy Database |
| cas-name | Congo red None | Legacy Database |
| LogP | 7.387000000000007 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 698.6940000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 698.0994130480001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 48 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 7 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 6 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 210.21999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 188.08799999999977 | RDKit |
