4-[[2-oxidanyl-2-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]pyridine-3-carboxylic acid

Systemtic Name: 4-[[2-oxidanyl-2-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]pyridine-3-carboxylic acid Openeye Name: 4-[[2-hydroxy-2-oxo-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]pyridine-3-carboxylic acid CAS Name: 4-[[[2-hydroxy-2-oxo-1-[2-(8-phenyloctyl)phenyl]ethyl]thio]methyl]-3-pyridinecarboxylic acid IUPAC Name: 4-[[2-hydroxy-2-oxo-1-[2-(8-phenyloctyl)phenyl]ethyl]sulfanylmethyl]pyridine-3-carboxylic acid Traditional Name: 4-[[[2-hydroxy-2-keto-1-[2-(8-phenyloctyl)phenyl]ethyl]thio]methyl]nicotinic acid Formula: C29H33NO4S MolecularWeight: 491.64162

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(=O)O)SCC3=C(C=NC=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(=O)O)SCC3=C(C=NC=C3)C(=O)O

InChI

InChI=1S/C29H33NO4S/c31-28(32)26-20-30-19-18-24(26)21-35-27(29(33)34)25-17-11-10-16-23(25)15-9-4-2-1-3-6-12-22-13-7-5-8-14-22/h5,7-8,10-11,13-14,16-20,27H,1-4,6,9,12,15,21H2,(H,31,32)(H,33,34)