2-methylsulfanyl-5-[3-[4-(octadecylamino)phenyl]propanoylamino]benzoic acid

Systemtic Name: 2-methylsulfanyl-5-[3-[4-(octadecylamino)phenyl]propanoylamino]benzoic acid Openeye Name: 2-methylsulfanyl-5-[3-[4-(octadecylamino)phenyl]propanoylamino]benzoic acid CAS Name: 2-(methylthio)-5-[[3-[4-(octadecylamino)phenyl]-1-oxopropyl]amino]benzoic acid IUPAC Name: 2-methylsulfanyl-5-[3-[4-(octadecylamino)phenyl]propanoylamino]benzoic acid Traditional Name: 2-(methylthio)-5-[3-[4-(stearylamino)phenyl]propanoylamino]benzoic acid Formula: C35H54N2O3S MolecularWeight: 582.87986

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC1=CC=C(C=C1)CCC(=O)NC2=CC(=C(C=C2)SC)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC1=CC=C(C=C1)CCC(=O)NC2=CC(=C(C=C2)SC)C(=O)O

InChI

InChI=1S/C35H54N2O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-36-30-22-19-29(20-23-30)21-26-34(38)37-31-24-25-33(41-2)32(28-31)35(39)40/h19-20,22-25,28,36H,3-18,21,26-27H2,1-2H3,(H,37,38)(H,39,40)