1-butyl-2-oxidanylidene-3-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]quinoline-4-carboxylic acid

Systemtic Name: 1-butyl-2-oxidanylidene-3-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]quinoline-4-carboxylic acid Openeye Name: 1-butyl-2-oxo-3-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]quinoline-4-carboxylic acid CAS Name: 1-butyl-2-oxo-3-[4-[(2-propyl-1-benzimidazolyl)methyl]phenyl]-4-quinolinecarboxylic acid IUPAC Name: 1-butyl-2-oxo-3-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]quinoline-4-carboxylic acid Traditional Name: 1-butyl-2-keto-3-[4-[(2-propylbenzimidazol-1-yl)methyl]phenyl]cinchoninic acid Formula: C31H31N3O3 MolecularWeight: 493.59614

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=C(C=C3)CN4C5=CC=CC=C5N=C4CCC)C(=O)O

Isomeric SMILES

CCCCN1C2=CC=CC=C2C(=C(C1=O)C3=CC=C(C=C3)CN4C5=CC=CC=C5N=C4CCC)C(=O)O

InChI

InChI=1S/C31H31N3O3/c1-3-5-19-33-25-13-8-6-11-23(25)29(31(36)37)28(30(33)35)22-17-15-21(16-18-22)20-34-26-14-9-7-12-24(26)32-27(34)10-4-2/h6-9,11-18H,3-5,10,19-20H2,1-2H3,(H,36,37)