2-[3,5-bis(4-carboxy-6-methyl-quinolin-2-yl)phenyl]-6-methyl-quinoline-4-carboxylic acid

Systemtic Name: 2-[3,5-bis(4-carboxy-6-methyl-quinolin-2-yl)phenyl]-6-methyl-quinoline-4-carboxylic acid Openeye Name: 2-[3,5-bis(4-carboxy-6-methyl-2-quinolyl)phenyl]-6-methyl-quinoline-4-carboxylic acid CAS Name: 2-[3,5-bis(4-carboxy-6-methyl-2-quinolinyl)phenyl]-6-methyl-4-quinolinecarboxylic acid IUPAC Name: 2-[3,5-bis(4-carboxy-6-methylquinolin-2-yl)phenyl]-6-methylquinoline-4-carboxylic acid Traditional Name: 2-[3,5-bis(4-carboxy-6-methyl-2-quinolyl)phenyl]-6-methyl-cinchoninic acid Formula: C39H27N3O6 MolecularWeight: 633.64818

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC(=CC(=C3)C4=NC5=C(C=C(C=C5)C)C(=C4)C(=O)O)C6=NC7=C(C=C(C=C7)C)C(=C6)C(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)N=C(C=C2C(=O)O)C3=CC(=CC(=C3)C4=NC5=C(C=C(C=C5)C)C(=C4)C(=O)O)C6=NC7=C(C=C(C=C7)C)C(=C6)C(=O)O

InChI

InChI=1S/C39H27N3O6/c1-19-4-7-31-25(10-19)28(37(43)44)16-34(40-31)22-13-23(35-17-29(38(45)46)26-11-20(2)5-8-32(26)41-35)15-24(14-22)36-18-30(39(47)48)27-12-21(3)6-9-33(27)42-36/h4-18H,1-3H3,(H,43,44)(H,45,46)(H,47,48)