(4E)-1-[4-(3-octylsulfanylpropoxymethylamino)phenyl]-4-(oxidanylmethylidene)pyrazolidine-3,5-dione

Systemtic Name: (4E)-1-[4-(3-octylsulfanylpropoxymethylamino)phenyl]-4-(oxidanylmethylidene)pyrazolidine-3,5-dione Openeye Name: (4E)-4-(hydroxymethylene)-1-[4-(3-octylsulfanylpropoxymethylamino)phenyl]pyrazolidine-3,5-dione CAS Name: (4E)-4-(hydroxymethylidene)-1-[4-[3-(octylthio)propoxymethylamino]phenyl]pyrazolidine-3,5-dione IUPAC Name: (4E)-4-(hydroxymethylidene)-1-[4-(3-octylsulfanylpropoxymethylamino)phenyl]pyrazolidine-3,5-dione Traditional Name: (4E)-4-(hydroxymethylene)-1-[4-[3-(octylthio)propoxymethylamino]phenyl]pyrazolidine-3,5-quinone Formula: C22H33N3O4S MolecularWeight: 435.58012

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSCCCOCNC1=CC=C(C=C1)N2C(=O)C(=CO)C(=O)N2

Isomeric SMILES

CCCCCCCCSCCCOCNC1=CC=C(C=C1)N2C(=O)/C(=C/O)/C(=O)N2

InChI

InChI=1S/C22H33N3O4S/c1-2-3-4-5-6-7-14-30-15-8-13-29-17-23-18-9-11-19(12-10-18)25-22(28)20(16-26)21(27)24-25/h9-12,16,23,26H,2-8,13-15,17H2,1H3,(H,24,27)/b20-16+