6-[[4-carboxy-2-(4-heptylphenyl)quinolin-6-yl]methyl]-2-(4-heptylphenyl)quinoline-4-carboxylic acid

Systemtic Name: 6-[[4-carboxy-2-(4-heptylphenyl)quinolin-6-yl]methyl]-2-(4-heptylphenyl)quinoline-4-carboxylic acid Openeye Name: 6-[[4-carboxy-2-(4-heptylphenyl)-6-quinolyl]methyl]-2-(4-heptylphenyl)quinoline-4-carboxylic acid CAS Name: 6-[[4-carboxy-2-(4-heptylphenyl)-6-quinolinyl]methyl]-2-(4-heptylphenyl)-4-quinolinecarboxylic acid IUPAC Name: 6-[[4-carboxy-2-(4-heptylphenyl)quinolin-6-yl]methyl]-2-(4-heptylphenyl)quinoline-4-carboxylic acid Traditional Name: 6-[[4-carboxy-2-(4-heptylphenyl)-6-quinolyl]methyl]-2-(4-heptylphenyl)cinchoninic acid Formula: C47H50N2O4 MolecularWeight: 706.9109

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)CC4=CC5=C(C=C4)N=C(C=C5C(=O)O)C6=CC=C(C=C6)CCCCCCC)C(=C2)C(=O)O

Isomeric SMILES

CCCCCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)CC4=CC5=C(C=C4)N=C(C=C5C(=O)O)C6=CC=C(C=C6)CCCCCCC)C(=C2)C(=O)O

InChI

InChI=1S/C47H50N2O4/c1-3-5-7-9-11-13-32-15-21-36(22-16-32)44-30-40(46(50)51)38-28-34(19-25-42(38)48-44)27-35-20-26-43-39(29-35)41(47(52)53)31-45(49-43)37-23-17-33(18-24-37)14-12-10-8-6-4-2/h15-26,28-31H,3-14,27H2,1-2H3,(H,50,51)(H,52,53)