2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecyl-phenyl)-6-methyl-pyridine-3,5-dicarboxylic acid

Systemtic Name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecyl-phenyl)-6-methyl-pyridine-3,5-dicarboxylic acid Openeye Name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecyl-phenyl)-6-methyl-pyridine-3,5-dicarboxylic acid CAS Name: 2-[(1H-benzimidazol-2-ylthio)methyl]-4-(2-methoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylic acid IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylic acid Traditional Name: 2-[(1H-benzimidazol-2-ylthio)methyl]-4-(2-methoxy-6-pentadecyl-phenyl)-6-methyl-dinicotinic acid Formula: C38H49N3O5S MolecularWeight: 659.87776

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC1=C(C(=CC=C1)OC)C2=C(C(=NC(=C2C(=O)O)CSC3=NC4=CC=CC=C4N3)C)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC1=C(C(=CC=C1)OC)C2=C(C(=NC(=C2C(=O)O)CSC3=NC4=CC=CC=C4N3)C)C(=O)O

InChI

InChI=1S/C38H49N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-21-19-24-31(46-3)33(27)35-32(36(42)43)26(2)39-30(34(35)37(44)45)25-47-38-40-28-22-17-18-23-29(28)41-38/h17-19,21-24H,4-16,20,25H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)