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Molecule
Benzoic Acid, 5-[2-[4′-[2-[2,4-Diamino-5-[2-(4-Sulfophenyl)Diazenyl]Phenyl]Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]-2-Hydroxy-, Sodium Salt (1:2)
CAS: 3811-71-0 · C31H24N8Na2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3811-71-0
- Molecular Formula
- C31H24N8Na2O6S
- Molecular Mass
- 682.63 g/mol
Identifiers
CAS Registry Number
3811-71-0
SMILES
Nc1cc(N)c(N=Nc2ccc(S(=O)(=O)O)cc2)cc1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1.[Na].[Na]
InChI Key
AJWUACMISJYBND-UHFFFAOYSA-N
InChI
InChI=1S/C31H24N8O6S.2Na/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-30(40)25(15-23)31(41)42;;/h1-17,40H,32-33H2,(H,41,42)(H,43,44,45);;
Names and Synonyms
- Benzoic Acid, 5-[2-[4′-[2-[2,4-Diamino-5-[2-(4-Sulfophenyl)Diazenyl]Phenyl]Diazenyl][1,1′-Biphenyl]-4-Yl]Diazenyl]-2-Hydroxy-, Sodium Salt (1:2) Synonym
- Benzoic acid, 5-[2-[4′-[2-[2,4-diamino-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:2) Synonym
- C.I. Direct Brown 1, disodium salt Synonym
- Benzoic acid, 5-[[4′-[[2,4-diamino-5-[(4-sulfophenyl)azo]phenyl]azo][1,1′-biphenyl]-4-yl]azo]-2-hydroxy-, disodium salt Synonym
- Salicylic acid, 5-[[4′-[[2,4-diamino-5-[(p-sulfophenyl)azo]phenyl]azo]-4-biphenylyl]azo]-, disodium salt Synonym
- C.I. 30045 Synonym
- Airedale Brown GWD Synonym
- Amanil Brown D 3G Synonym
- Atlantic Brown 3GN Synonym
- Azine Brown 2RG Synonym
- Azocard Brown 3G Synonym
- Bencidal Brown 3G Synonym
- Azine Brown 3G Synonym
- Azocard Brown 3GR Synonym
- Azocard Brown 5G Synonym
- Benzanil Brown GW Synonym
- Benzanol Brown CG Synonym
- Benzo Orange Brown D 3G Synonym
- Brasilamina Brown GN Synonym
- Calcomine Yellow Brown K Synonym
- Chrome Leather Brown 5G Synonym
- Cupranil Brown G Synonym
- Diacotton Brown 3G Synonym
- Diamine Brown 3GN Synonym
- Diaphtamine Brown 3G Synonym
- Diphenyl Brown GR Synonym
- Diphenyl Brown GRI Synonym
- Diphenyl Brown MG Synonym
- Direct Brown D 3G Synonym
- Direct Brown G Synonym
- Direct Brown M 2GS Synonym
- Direct Brown 3GO Synonym
- Direct Brown JJ Synonym
- Direct Chrome Brown G Synonym
- Dirochrome Brown G Synonym
- Enianil Brown 3GO Synonym
- Erie Brown CN Synonym
- Fenamin Brown 3G Synonym
- Havana EMB Synonym
- Hispamin Brown CTN Synonym
- Honey Yellow 3GN Synonym
- Kayaku Direct Brown 3G Synonym
- Diamine Brown 3GPA Synonym
- Metadiazol Brown 2JO Synonym
- Mitsui Direct Brown 3G Synonym
- Naphtamine Brown D 3G Synonym
- Nippon Brown 3G Synonym
- Paramine Brown G Synonym
- Pheno Brown 3GXX Synonym
- Pheno Brown RP Synonym
- Tertrodirect Brown G Synonym
- Trisulfon Brown M Synonym
- Trisulfon Brown TW Synonym
- Trisulfon Brown TWP Synonym
- Metadiazol Brown 3JO Synonym
- Vondacel Brown G Synonym
- Direct Brown ZhKh Synonym
- C.I. Direct Brown 1 Synonym
- Direct Brown 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 682.63 g/mol | CAS Common Chemistry |
| 682.6300000000003 g/mol | RDKit | |
| 684.639 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC=4C=C(N=NC5=CC=C(C=C5)S(=O)(=O)O)C(N)=CC4N)C=C3)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C31H24N8O6S.2Na/c32-26-16-27(33)29(39-36-22-9-12-24(13-10-22)46(43,44)45)17-28(26)38-35-21-7-3-19(4-8-21)18-1-5-20(6-2-18)34-37-23-11-14-30(40)25(15-23)31(41)42;;/h1-17,40H,32-33H2,(H,41,42)(H,43,44,45);; | CAS Common Chemistry |
| InChI Key | InChIKey=AJWUACMISJYBND-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 5-[2-[4′-[2-[2,4-diamino-5-[2-(4-sulfophenyl)diazenyl]phenyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-2-hydroxy-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 238.10000000000002 Ų | RDKit |
| 238.1 Ų | RDKit | |
| LogP | 7.6531000000000065 | RDKit |
| 7.6531 | RDKit | |
| Molar Refractivity | 182.50349999999983 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 682.1334900480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 682.63 g/mol. Edit any field — others recompute live.
