methyl 2-[(3-oxidanylidenepiperazin-1-ium-1-yl)methyl]-4-phenyl-quinoline-3-carboxylate

Systemtic Name: methyl 2-[(3-oxidanylidenepiperazin-1-ium-1-yl)methyl]-4-phenyl-quinoline-3-carboxylate Openeye Name: methyl 2-[(3-oxopiperazin-1-ium-1-yl)methyl]-4-phenyl-quinoline-3-carboxylate CAS Name: 2-[(3-oxo-1-piperazin-1-iumyl)methyl]-4-phenyl-3-quinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-[(3-oxopiperazin-1-ium-1-yl)methyl]-4-phenylquinoline-3-carboxylate Traditional Name: 2-[(3-ketopiperazin-1-ium-1-yl)methyl]-4-phenyl-quinoline-3-carboxylic acid methyl ester Formula: C22H22N3O3+ MolecularWeight: 376.42838

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCNC(=O)C3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCNC(=O)C3)C4=CC=CC=C4

InChI

InChI=1S/C22H21N3O3/c1-28-22(27)21-18(13-25-12-11-23-19(26)14-25)24-17-10-6-5-9-16(17)20(21)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,23,26)/p+1