tripotassium 4-[[3-acetamido-4-[[4-cyano-5-methyl-2-[4-(2-oxidanidylperoxysulfanylethynylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]pyrazol-3-yl]diazenyl]phenyl]-phenyl-amino]butanoate

Systemtic Name: tripotassium 4-[[3-acetamido-4-[[4-cyano-5-methyl-2-[4-(2-oxidanidylperoxysulfanylethynylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]pyrazol-3-yl]diazenyl]phenyl]-phenyl-amino]butanoate Openeye Name: tripotassium 4-(N-[3-acetamido-4-[4-cyano-5-methyl-2-[4-(2-oxidoperoxysulfanylethynylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]pyrazol-3-yl]azo-phenyl]anilino)butanoate CAS Name: tripotassium 4-(N-[3-acetamido-4-[[4-cyano-5-methyl-2-[4-[2-(oxidodioxythio)ethynylamino]-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]-3-pyrazolyl]azo]phenyl]anilino)butanoate IUPAC Name: tripotassium 4-(N-[3-acetamido-4-[[4-cyano-5-methyl-2-[4-(2-oxidoperoxysulfanylethynylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]pyrazol-3-yl]diazenyl]phenyl]anilino)butanoate Traditional Name: tripotassium 4-(N-[3-acetamido-4-[4-cyano-5-methyl-2-[4-[2-(oxidoperoxythio)ethynylamino]-6-(2-sulfonatoethylamino)-s-triazin-2-yl]pyrazol-3-yl]azo-phenyl]anilino)butyrate Formula: C30H27K3N12O9S2 MolecularWeight: 881.03528

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=C1C#N)N=NC2=C(C=C(C=C2)N(CCCC(=O)[O-])C3=CC=CC=C3)NC(=O)C)C4=NC(=NC(=N4)NCCS(=O)(=O)[O-])NC#CSOO[O-].[K+].[K+].[K+]

Isomeric SMILES

CC1=NN(C(=C1C#N)N=NC2=C(C=C(C=C2)N(CCCC(=O)[O-])C3=CC=CC=C3)NC(=O)C)C4=NC(=NC(=N4)NCCS(=O)(=O)[O-])NC#CSOO[O-].[K+].[K+].[K+]

InChI

InChI=1S/C30H30N12O9S2.3K/c1-19-23(18-31)27(42(40-19)30-36-28(32-12-15-52-51-50-46)35-29(37-30)33-13-16-53(47,48)49)39-38-24-11-10-22(17-25(24)34-20(2)43)41(14-6-9-26(44)45)21-7-4-3-5-8-21;;;/h3-5,7-8,10-11,17,46H,6,9,13-14,16H2,1-2H3,(H,34,43)(H,44,45)(H,47,48,49)(H2,32,33,35,36,37);;;/q;3*+1/p-3