3-[4-(2-cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid

Systemtic Name: 3-[4-(2-cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonic acid Openeye Name: 3-[4-(2-cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid CAS Name: 3-[4-(2-cyanoethyl)-5-oxo-3-[4-(1-oxooctadecylamino)phenyl]-4H-pyrazol-1-yl]benzenesulfonic acid IUPAC Name: 3-[4-(2-cyanoethyl)-3-[4-(octadecanoylamino)phenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid Traditional Name: 3-[4-(2-cyanoethyl)-5-keto-3-(4-stearamidophenyl)-2-pyrazolin-1-yl]besylic acid Formula: C36H50N4O5S MolecularWeight: 650.871

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C2=NN(C(=O)C2CCC#N)C3=CC(=CC=C3)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)C2=NN(C(=O)C2CCC#N)C3=CC(=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C36H50N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-34(41)38-30-25-23-29(24-26-30)35-33(21-18-27-37)36(42)40(39-35)31-19-17-20-32(28-31)46(43,44)45/h17,19-20,23-26,28,33H,2-16,18,21-22H2,1H3,(H,38,41)(H,43,44,45)