12269-81-7 Purity
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Specification
The molecular formula of Acid Brown 98 is C48H39FeN15O21S3.
The molecular weight of Acid Brown 98 is 1314.0 g/mol.
Acid Brown 98 was created in PubChem on January 25, 2019.
Some synonyms for Acid Brown 98 are 12269-88-4 and Acid brown 98.
The IUPAC name of Acid Brown 98 is 4-[4-[(2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;iron.
The InChI of Acid Brown 98 is TUZLXNUBZFOJJL-UHFFFAOYSA-N.
The canonical SMILES of Acid Brown 98 is CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)S(=O)(=O)O.CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)S(=O)(=O)O.CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)S(=O)(=O)O.[Fe]
The CAS number of Acid Brown 98 is 12269-88-4.
Acid Brown 98 has 6 hydrogen bond donor counts.
Yes, the compound of Acid Brown 98 is canonicalized.