Registration Dossier

Reference substances

Reference substances

Currently viewing:

General information

Inventory

EC number:
276-677-3
EC name:
Trisodium bis[4-[4,5-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzene-1-sulphonato(3-)]ferrate(3-)
CAS number:
72479-30-2

No inventory information available

Reference substance information

IUPAC name:
trisodium bis[4-[4,5-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzene-1-sulphonato(3-)]ferrate(3-)
Synonyms
Names:
Identifier:
CAS number
72479-30-2
Identifier:
IUPAC name
trisodium bis[4-[4,5-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzene-1-sulphonato(3-)]ferrate(3-)
Identifier:
other: Molecular formula
C32H20FeN10O14S2.3Na
Identifier:
other: SMILES notation
[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)n3nc(C)c2N=Nc8cc(ccc8O[Fe-]5(Oc23)Oc7ccc(cc7N=Nc6c(C)nn(c4ccc(cc4)S([O-])(=O)=O)c6O5)[N+]([O-])=O)[N+]([O-])=O

CAS information

CAS number:
72479-30-2

Molecular and structural information

Molecular formula:
C32H20FeN10Na3O14S2
Molecular weight:
ca. 957.5
SMILES notation:
[Na+].[Na+].[Na+].[O-][N+](=O)c7cc(/N=N\c6c(C)nn(c1ccc(cc1)S([O-])(=O)=O)c6O[Fe]3Oc5ccc(cc5N=Nc4c(C)nn(c2ccc(cc2)S([O-])(=O)=O)c4O3)[N+]([O-])=O)c([O-])cc7
InChl:
InChI=1S/2C16H13N5O7S.Fe.3Na/c2*1-9-15(18-17-13-8-11(21(24)25)4-7-14(13)22)16(23)20(19-9)10-2-5-12(6-3-10)29(26,27)28;;;;/h2*2-8,22-23H,1H3,(H,26,27,28);;;;/q;;+3;3*+1/p-6/b2*18-17-;;;;
Structural formula:
Chemical structure