9-[3-[[2-oxidanylidene-2-(2-sulfanylethoxy)ethyl]-(pyridin-2-ylmethyl)amino]propyl]octadecanoic acid

Systemtic Name: 9-[3-[[2-oxidanylidene-2-(2-sulfanylethoxy)ethyl]-(pyridin-2-ylmethyl)amino]propyl]octadecanoic acid Openeye Name: 9-[3-[[2-oxo-2-(2-sulfanylethoxy)ethyl]-(2-pyridylmethyl)amino]propyl]octadecanoic acid CAS Name: 9-[3-[[2-(2-mercaptoethoxy)-2-oxoethyl]-(2-pyridinylmethyl)amino]propyl]octadecanoic acid IUPAC Name: 9-[3-[[2-oxo-2-(2-sulfanylethoxy)ethyl]-(pyridin-2-ylmethyl)amino]propyl]octadecanoic acid Traditional Name: 9-[3-[[2-keto-2-(2-mercaptoethoxy)ethyl]-(2-pyridylmethyl)amino]propyl]stearic acid Formula: C31H54N2O4S MolecularWeight: 550.83646

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(CCCCCCCC(=O)O)CCCN(CC1=CC=CC=N1)CC(=O)OCCS

Isomeric SMILES

CCCCCCCCCC(CCCCCCCC(=O)O)CCCN(CC1=CC=CC=N1)CC(=O)OCCS

InChI

InChI=1S/C31H54N2O4S/c1-2-3-4-5-6-8-11-17-28(18-12-9-7-10-13-21-30(34)35)19-16-23-33(27-31(36)37-24-25-38)26-29-20-14-15-22-32-29/h14-15,20,22,28,38H,2-13,16-19,21,23-27H2,1H3,(H,34,35)