2-[[4-[[5-azanyl-3-[[3-methyl-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-nitro-phenyl]diazenyl]phenyl]amino]-5-nitro-benzenesulfonic acid

Systemtic Name: 2-[[4-[[5-azanyl-3-[[3-methyl-5-oxidanylidene-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-nitro-phenyl]diazenyl]phenyl]amino]-5-nitro-benzenesulfonic acid Openeye Name: 2-[4-[5-amino-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azo]-2-nitro-phenyl]azoanilino]-5-nitro-benzenesulfonic acid CAS Name: 2-[4-[5-amino-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]azo]-2-nitrophenyl]azoanilino]-5-nitrobenzenesulfonic acid IUPAC Name: 2-[4-[[5-amino-3-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-nitrophenyl]diazenyl]anilino]-5-nitrobenzenesulfonic acid Traditional Name: 2-[4-[5-amino-3-[[5-keto-3-methyl-1-(4-sulfophenyl)-2-pyrazolin-4-yl]azo]-2-nitro-phenyl]azoanilino]-5-nitro-besylic acid Formula: C28H22N10O11S2 MolecularWeight: 738.66468

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C(=CC(=C2)N)N=NC3=CC=C(C=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])C5=CC=C(C=C5)S(=O)(=O)O

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C(=CC(=C2)N)N=NC3=CC=C(C=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])C5=CC=C(C=C5)S(=O)(=O)O

InChI

InChI=1S/C28H22N10O11S2/c1-15-26(28(39)36(35-15)19-6-9-21(10-7-19)50(44,45)46)34-33-24-13-16(29)12-23(27(24)38(42)43)32-31-18-4-2-17(3-5-18)30-22-11-8-20(37(40)41)14-25(22)51(47,48)49/h2-14,26,30H,29H2,1H3,(H,44,45,46)(H,47,48,49)