2-[[2-methyl-4-[[5-methyl-4-[[3-methyl-4-[(4-nitro-2-sulfo-phenyl)amino]phenyl]amino]-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]amino]phenyl]amino]-5-nitro-benzenesulfonic acid

Systemtic Name: 2-[[2-methyl-4-[[5-methyl-4-[[3-methyl-4-[(4-nitro-2-sulfo-phenyl)amino]phenyl]amino]-3,6-bis(oxidanylidene)cyclohexa-1,4-dien-1-yl]amino]phenyl]amino]-5-nitro-benzenesulfonic acid Openeye Name: 2-[2-methyl-4-[[5-methyl-4-[3-methyl-4-(4-nitro-2-sulfo-anilino)anilino]-3,6-dioxo-cyclohexa-1,4-dien-1-yl]amino]anilino]-5-nitro-benzenesulfonic acid CAS Name: 2-[2-methyl-4-[[5-methyl-4-[3-methyl-4-(4-nitro-2-sulfoanilino)anilino]-3,6-dioxo-1-cyclohexa-1,4-dienyl]amino]anilino]-5-nitrobenzenesulfonic acid IUPAC Name: 2-[2-methyl-4-[[5-methyl-4-[3-methyl-4-(4-nitro-2-sulfoanilino)anilino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]-5-nitrobenzenesulfonic acid Traditional Name: 2-[4-[[3,6-diketo-5-methyl-4-[3-methyl-4-(4-nitro-2-sulfo-anilino)anilino]cyclohexa-1,4-dien-1-yl]amino]-2-methyl-anilino]-5-nitro-besylic acid Formula: C33H28N6O12S2 MolecularWeight: 764.73842

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)NC2=CC(=O)C(=C(C2=O)C)NC3=CC(=C(C=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)C)NC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)NC2=CC(=O)C(=C(C2=O)C)NC3=CC(=C(C=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)C)NC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C33H28N6O12S2/c1-17-12-20(4-8-24(17)36-26-10-6-22(38(42)43)14-30(26)52(46,47)48)34-28-16-29(40)32(19(3)33(28)41)35-21-5-9-25(18(2)13-21)37-27-11-7-23(39(44)45)15-31(27)53(49,50)51/h4-16,34-37H,1-3H3,(H,46,47,48)(H,49,50,51)