Benzoic acid, 2-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-5-sulfo-, chromium complex

80997-92-8

CAS Name

Chromate(2-), [2-[2-[4,5-dihydro-3-methyl-5-(oxo-κO)-1-[4-[(1-oxo-2-propen-1-yl)amino]phenyl]-1H-pyrazol-4-yl]diazenyl-κN¹]benzoato(2-)][2-[2-[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]diazenyl-κN¹]-5-sulfobenzoato(3-)]-, sodium (1:2)

Molecular Formula

C₃₇H₂₆CrN₉O₁₀S.2Na

Molecular Mass

886.70

Other Names and Identifiers

InChI

InChI=1S/C20H16N5O4.C17H13N4O6S.Cr.2Na/c1-3-17(26)21-13-8-10-14(11-9-13)25-19(27)18(12(2)24-25)23-22-16-7-5-4-6-15(16)20(28)29;1-10-15(16(22)21(20-10)11-5-3-2-4-6-11)19-18-14-8-7-12(28(25,26)27)9-13(14)17(23)24;;;/h3-11H,1H2,2H3,(H,21,26)(H,28,29);2-9H,1H3,(H,23,24)(H,25,26,27);;;/q2*-1;+3;2*+1/p-3

InChIKey

InChIKey=ZCHLNYRQXCTAGN-UHFFFAOYSA-K

SMILES

O=C1[O-][Cr+3]234([N]([C-]5C(=O2)N(N=C5C)C6=CC=C(NC(C=C)=O)C=C6)=NC=7C(C(=O)[O-]3)=CC=CC7)[N](C=8C1=CC(S(=O)(=O)[O-])=CC8)=N[C-]9C(=O4)N(N=C9C)C%10=CC=CC=C%10.[Na+]

Canonical SMILES

[Na+].O=C1[O-][Cr+3]234(O=C5[C-](N=[N]3C=6C=CC(=CC6C(=O)[O-]2)S(=O)(=O)[O-])C(=NN5C=7C=CC=CC7)C)O=C8[C-](C(=NN8C9=CC=C(C=C9)NC(=O)C=C)C)[N]4=NC=%10C=CC=CC1%10

Other Names for this Substance

Deleted or Replaced CAS Registry Numbers

85136-45-4