| CAS Number | 3476-90-2 |
| Catalog Number | AG003PQQ(AGN-PC-0RA656) |
| Chemical Name | Direct Fast Brown BX |
| EC Number | 222-450-9 |
| IUPAC Name | disodium;5-[[4-[4-[(7-anilino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate |
| InChI | InChI=1S/C35H25N5O7S.2Na/c41-31-17-16-28(20-30(31)35(43)44)39-37-25-11-6-21(7-12-25)22-8-13-26(14-9-22)38-40-33-32(48(45,46)47)18-23-10-15-27(19-29(23)34(33)42)36-24-4-2-1-3-5-24;;/h1-20,36,41-42H,(H,43,44)(H,45,46,47);;/q;2*+1/p-2 |
| InChI Key | KXSNOAIRJITAFI-UHFFFAOYSA-L |
| MDL Number | MFCD00059538 |
| Molecular Formula | C35H23N5Na2O7S |
| Molecular Weight | 703.6310 |
| SMILES | OC1=C(C([O-])=O)C=C(/N=N/C2=CC=C(C3=CC=C(/N=N/C4=C(S([O-])(=O)=O)C=C5C=CC(NC6=CC=CC=C6)=CC5=C4O)C=C3)C=C2)C=C1.[Na+].[Na+] |
| Synonyms | Direct Fast Brown BX,
3476-90-2,
Calcomine Brown BX,
MFCD00059538,
D1471,
Direct Brown B,
DIRECTFASTBROWNBX,
|
| Complexity | 1210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 703.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 50 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 703.637g/mol |
| Monoisotopic Mass | 703.111g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 208A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number