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[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
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)
[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)
C.I. Acid Yellow 44, disodium salt
C.I. Acid Yellow 44
[1,1′-Biphenyl]-2,2′-disulfonic acid, 5,5′-dimethyl-4,4′-bis[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-, disodium salt
Milling Yellow 6G
C.I. 23900
Amacid Milling Yellow 5G
Azo Milling Yellow 3G
Belacid Milling Yellow 5G
Benzyl Yellow 8G
Brilliant Milling Yellow 6G
Brilliant Yellow 6G
Coomassie Yellow 7G
Diacid Milling Yellow H 5G
Fenafor Yellow F 5G
Folan Yellow 7G
Milling Fast Yellow 5G
Milling Yellow H 5G
Milling Yellow 7JL
Milling Yellow H 5GA-CF
Milling Yellow NGS
Optanol Yellow 5G
Peeracid Milling Yellow 6G
Suminol Milling Brilliant Yellow 5G
Sumitomo Milling Yellow H 5G
Tertracid Milling Yellow H 5G
Vondamol Fast Yellow H 5G
Xylene Milling Yellow 6G
Milling Yellow NGS 1828
Sandolan Milling Yellow N 6G
Acid Milling Yellow 6G
Acid Brilliant Yellow 6G
Acid Yellow 6G
Conacid Yellow DD
Triacid Fast Yellow 6G
Best Acid Milling Yellow 7GS
Dycosweak Acid Brilliant Yellow 6G
Identifiers:
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:
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);;
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 794.78 g/mol | CAS Common Chemistry |
| 794.7760000000002 g/mol | RDKit | |
| 794.1416717840001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 202.79079999999962 | RDKit |
