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Molecule
[1,1′-Biphenyl]-2,2′-Disulfonic Acid, 5,5′-Dimethyl-4,4′-Bis[2-[2-Oxo-1-[(Phenylamino)Carbonyl]Propyl]Diazenyl]-, Sodium Salt (1:2)
CAS: 2429-76-7 · C34H32N6Na2O10S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2429-76-7
- Molecular Formula
- C34H32N6Na2O10S2
- Molecular Mass
- 794.78 g/mol
Identifiers
CAS Registry Number
2429-76-7
SMILES
CC(=O)C(N=Nc1cc(S(=O)(=O)O)c(-c2cc(C)c(N=NC(C(C)=O)C(O)=Nc3ccccc3)cc2S(=O)(=O)O)cc1C)C(O)=Nc1ccccc1.[Na].[Na]
InChI Key
PZXXEYOHLWMJPW-UHFFFAOYSA-N
InChI
InChI=1S/C34H32N6O10S2.2Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;;/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);;
Names and Synonyms
- [1,1′-Biphenyl]-2,2′-Disulfonic Acid, 5,5′-Dimethyl-4,4′-Bis[2-[2-Oxo-1-[(Phenylamino)Carbonyl]Propyl]Diazenyl]-, Sodium Salt (1:2) Synonym
- [1,1′-Biphenyl]-2,2′-disulfonic acid, 5,5′-dimethyl-4,4′-bis[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-, sodium salt (1:2) Synonym
- C.I. Acid Yellow 44, disodium salt Synonym
- C.I. Acid Yellow 44 Synonym
- [1,1′-Biphenyl]-2,2′-disulfonic acid, 5,5′-dimethyl-4,4′-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-, disodium salt Synonym
- Milling Yellow 6G Synonym
- C.I. 23900 Synonym
- Amacid Milling Yellow 5G Synonym
- Azo Milling Yellow 3G Synonym
- Belacid Milling Yellow 5G Synonym
- Benzyl Yellow 8G Synonym
- Brilliant Milling Yellow 6G Synonym
- Brilliant Yellow 6G Synonym
- Coomassie Yellow 7G Synonym
- Diacid Milling Yellow H 5G Synonym
- Fenafor Yellow F 5G Synonym
- Folan Yellow 7G Synonym
- Milling Fast Yellow 5G Synonym
- Milling Yellow H 5G Synonym
- Milling Yellow 7JL Synonym
- Milling Yellow H 5GA-CF Synonym
- Milling Yellow NGS Synonym
- Optanol Yellow 5G Synonym
- Peeracid Milling Yellow 6G Synonym
- Suminol Milling Brilliant Yellow 5G Synonym
- Sumitomo Milling Yellow H 5G Synonym
- Tertracid Milling Yellow H 5G Synonym
- Vondamol Fast Yellow H 5G Synonym
- Xylene Milling Yellow 6G Synonym
- Milling Yellow NGS 1828 Synonym
- Sandolan Milling Yellow N 6G Synonym
- Acid Milling Yellow 6G Synonym
- Acid Brilliant Yellow 6G Synonym
- Acid Yellow 6G Synonym
- Conacid Yellow DD Synonym
- Triacid Fast Yellow 6G Synonym
- Best Acid Milling Yellow 7GS Synonym
- Dycosweak Acid Brilliant Yellow 6G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 794.78 g/mol | CAS Common Chemistry |
| 794.7760000000002 g/mol | RDKit | |
| 794.776 g/mol | RDKit | |
| 796.778 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(NC=1C=CC=CC1)C(N=NC=2C=C(C(=CC2C)C3=CC(=C(N=NC(C(=O)NC=4C=CC=CC4)C(=O)C)C=C3S(=O)(=O)O)C)S(=O)(=O)O)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C34H32N6O10S2.2Na/c1-19-15-25(29(51(45,46)47)17-27(19)37-39-31(21(3)41)33(43)35-23-11-7-5-8-12-23)26-16-20(2)28(18-30(26)52(48,49)50)38-40-32(22(4)42)34(44)36-24-13-9-6-10-14-24;;/h5-18,31-32H,1-4H3,(H,35,43)(H,36,44)(H,45,46,47)(H,48,49,50);; | CAS Common Chemistry |
| InChI Key | InChIKey=PZXXEYOHLWMJPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [1,1′-Biphenyl]-2,2′-disulfonic acid, 5,5′-dimethyl-4,4′-bis[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-, sodium salt (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 257.5 Ų | RDKit |
| LogP | 6.361240000000005 | RDKit |
| 6.3612 | RDKit | |
| Molar Refractivity | 202.79079999999962 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1765 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 794.1416717840001 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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200 ppm
180
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20
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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 = 794.78 g/mol. Edit any field — others recompute live.
