sodium 5-[5-benzamido-2-[[1-(4-ethoxy-3-sulfo-phenyl)-3-heptadecyl-4-methyl-5-oxidanylidene-pyrazol-4-yl]diazenyl]phenyl]sulfonyl-2-oxidanyl-benzoate

Systemtic Name: sodium 5-[5-benzamido-2-[[1-(4-ethoxy-3-sulfo-phenyl)-3-heptadecyl-4-methyl-5-oxidanylidene-pyrazol-4-yl]diazenyl]phenyl]sulfonyl-2-oxidanyl-benzoate Openeye Name: sodium 5-[5-benzamido-2-[1-(4-ethoxy-3-sulfo-phenyl)-3-heptadecyl-4-methyl-5-oxo-pyrazol-4-yl]azo-phenyl]sulfonyl-2-hydroxy-benzoate CAS Name: sodium 5-[5-benzamido-2-[[1-(4-ethoxy-3-sulfophenyl)-3-heptadecyl-4-methyl-5-oxo-4-pyrazolyl]azo]phenyl]sulfonyl-2-hydroxybenzoate IUPAC Name: sodium 5-[5-benzamido-2-[[1-(4-ethoxy-3-sulfophenyl)-3-heptadecyl-4-methyl-5-oxopyrazol-4-yl]diazenyl]phenyl]sulfonyl-2-hydroxybenzoate Traditional Name: sodium 5-[5-benzamido-2-[[1-(4-ethoxy-3-sulfo-phenyl)-3-heptadecyl-5-keto-4-methyl-2-pyrazolin-4-yl]azo]phenyl]sulfonyl-2-hydroxy-benzoate Formula: C49H60N5NaO11S2 MolecularWeight: 982.14737

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1(C)N=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC(=C(C=C4)O)C(=O)[O-])C5=CC(=C(C=C5)OCC)S(=O)(=O)O.[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1(C)N=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)S(=O)(=O)C4=CC(=C(C=C4)O)C(=O)[O-])C5=CC(=C(C=C5)OCC)S(=O)(=O)O.[Na+]

InChI

InChI=1S/C49H61N5O11S2.Na/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-45-49(3,48(59)54(52-45)37-27-31-42(65-5-2)44(33-37)67(62,63)64)53-51-40-29-26-36(50-46(56)35-23-20-19-21-24-35)32-43(40)66(60,61)38-28-30-41(55)39(34-38)47(57)58;/h19-21,23-24,26-34,55H,4-18,22,25H2,1-3H3,(H,50,56)(H,57,58)(H,62,63,64);/q;+1/p-1