4-[butylamino-[(4-methyl-1-oxidanidyl-2-oxidanyl-6H-quinolin-1-ium-2-yl)carbonyl]amino]benzoic acid

Systemtic Name: 4-[butylamino-[(4-methyl-1-oxidanidyl-2-oxidanyl-6H-quinolin-1-ium-2-yl)carbonyl]amino]benzoic acid Openeye Name: 4-[butylamino-(2-hydroxy-4-methyl-1-oxido-6H-quinolin-1-ium-2-carbonyl)amino]benzoic acid CAS Name: 4-[butylamino-[(2-hydroxy-4-methyl-1-oxido-6H-quinolin-1-ium-2-yl)-oxomethyl]amino]benzoic acid IUPAC Name: 4-[butylamino-(2-hydroxy-4-methyl-1-oxido-6H-quinolin-1-ium-2-carbonyl)amino]benzoic acid Traditional Name: 4-[butylamino-(2-hydroxy-4-methyl-1-oxido-6H-quinolin-1-ium-2-carbonyl)amino]benzoic acid Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNN(C1=CC=C(C=C1)C(=O)O)C(=O)C2(C=C(C3=CCC=CC3=[N+]2[O-])C)O

Isomeric SMILES

CCCCNN(C1=CC=C(C=C1)C(=O)O)C(=O)C2(C=C(C3=CCC=CC3=[N+]2[O-])C)O

InChI

InChI=1S/C22H25N3O5/c1-3-4-13-23-24(17-11-9-16(10-12-17)20(26)27)21(28)22(29)14-15(2)18-7-5-6-8-19(18)25(22)30/h6-12,14,23,29H,3-5,13H2,1-2H3,(H,26,27)