4-[2,3-bis(oxidanyl)-3-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpyridine-2-carboxylic acid

Systemtic Name: 4-[2,3-bis(oxidanyl)-3-oxidanylidene-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpyridine-2-carboxylic acid Openeye Name: 4-[2,3-dihydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpyridine-2-carboxylic acid CAS Name: 4-[[2,3-dihydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]thio]-2-pyridinecarboxylic acid IUPAC Name: 4-[2,3-dihydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpyridine-2-carboxylic acid Traditional Name: 4-[[2,3-dihydroxy-3-keto-1-[2-(8-phenyloctyl)phenyl]propyl]thio]picolinic acid Formula: C29H33NO5S MolecularWeight: 507.64102

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(C(=O)O)O)SC3=CC(=NC=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCCC2=CC=CC=C2C(C(C(=O)O)O)SC3=CC(=NC=C3)C(=O)O

InChI

InChI=1S/C29H33NO5S/c31-26(29(34)35)27(36-23-18-19-30-25(20-23)28(32)33)24-17-11-10-16-22(24)15-9-4-2-1-3-6-12-21-13-7-5-8-14-21/h5,7-8,10-11,13-14,16-20,26-27,31H,1-4,6,9,12,15H2,(H,32,33)(H,34,35)