2-[[1-[4-[2-[4-[[4-[2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]carbamoylamino]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]benzoic acid

Systemtic Name: 2-[[1-[4-[2-[4-[[4-[2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]carbamoylamino]-2-sulfo-phenyl]ethenyl]-3-sulfo-phenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]benzoic acid Openeye Name: 2-[[1-[4-[2-[4-[[4-[2-[4-[4-(2-carboxyphenyl)azo-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfo-phenyl]vinyl]-3-sulfo-phenyl]carbamoylamino]-2-sulfo-phenyl]vinyl]-3-sulfo-phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]benzoic acid CAS Name: 2-[[1-[4-[2-[4-[[[4-[2-[4-[4-(2-carboxyphenyl)azo-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-oxomethyl]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]benzoic acid IUPAC Name: 2-[[1-[4-[2-[4-[[4-[2-[4-[4-[(2-carboxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid Traditional Name: 2-[[1-[4-[2-[4-[[4-[2-[4-[4-(2-carboxyphenyl)azo-5-keto-3-methyl-2-pyrazolin-1-yl]-2-sulfo-phenyl]vinyl]-3-sulfo-phenyl]carbamoylamino]-2-sulfo-phenyl]vinyl]-3-sulfo-phenyl]-5-keto-3-methyl-2-pyrazolin-4-yl]azo]benzoic acid Formula: C51H40N10O19S4 MolecularWeight: 1225.1789

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC(=O)NC5=CC(=C(C=C5)C=CC6=C(C=C(C=C6)N7C(=O)C(C(=N7)C)N=NC8=CC=CC=C8C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC=CC=C2C(=O)O)C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC(=O)NC5=CC(=C(C=C5)C=CC6=C(C=C(C=C6)N7C(=O)C(C(=N7)C)N=NC8=CC=CC=C8C(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C51H40N10O19S4/c1-27-45(56-54-39-9-5-3-7-37(39)49(64)65)47(62)60(58-27)35-21-17-31(43(25-35)83(75,76)77)13-11-29-15-19-33(23-41(29)81(69,70)71)52-51(68)53-34-20-16-30(42(24-34)82(72,73)74)12-14-32-18-22-36(26-44(32)84(78,79)80)61-48(63)46(28(2)59-61)57-55-40-10-6-4-8-38(40)50(66)67/h3-26,45-46H,1-2H3,(H,64,65)(H,66,67)(H2,52,53,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)