[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] quinoline-2-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]propan-2-yl] quinoline-2-carboxylate Openeye Name: [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] quinoline-2-carboxylate CAS Name: 2-quinolinecarboxylic acid [(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]propan-2-yl] ester IUPAC Name: [(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate Traditional Name: quinaldic acid [(1S)-2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C24H26N3O3+ MolecularWeight: 404.48154

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=NC4=CC=CC=C4C=C3

Isomeric SMILES

C[C@@H](C(=O)N1CC[NH+](CC1)CC2=CC=CC=C2)OC(=O)C3=NC4=CC=CC=C4C=C3

InChI

InChI=1S/C24H25N3O3/c1-18(30-24(29)22-12-11-20-9-5-6-10-21(20)25-22)23(28)27-15-13-26(14-16-27)17-19-7-3-2-4-8-19/h2-12,18H,13-17H2,1H3/p+1/t18-/m0/s1