[4-[(3-methoxy-4-oxidanyl-phenyl)methylamino]-4-sulfanylidene-butyl] 2-(phenylmethyl)octadecanoate

Systemtic Name: [4-[(3-methoxy-4-oxidanyl-phenyl)methylamino]-4-sulfanylidene-butyl] 2-(phenylmethyl)octadecanoate Openeye Name: [4-[(4-hydroxy-3-methoxy-phenyl)methylamino]-4-thioxo-butyl] 2-benzyloctadecanoate CAS Name: 2-(phenylmethyl)octadecanoic acid [4-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-sulfanylidenebutyl] ester IUPAC Name: [4-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-sulfanylidenebutyl] 2-benzyloctadecanoate Traditional Name: 2-benzylstearic acid [4-thioxo-4-(vanillylamino)butyl] ester Formula: C37H57NO4S MolecularWeight: 611.91778

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC(CC1=CC=CC=C1)C(=O)OCCCC(=S)NCC2=CC(=C(C=C2)O)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCC(CC1=CC=CC=C1)C(=O)OCCCC(=S)NCC2=CC(=C(C=C2)O)OC

InChI

InChI=1S/C37H57NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-33(28-31-21-17-16-18-22-31)37(40)42-27-20-24-36(43)38-30-32-25-26-34(39)35(29-32)41-2/h16-18,21-22,25-26,29,33,39H,3-15,19-20,23-24,27-28,30H2,1-2H3,(H,38,43)