4-[(3S)-2,5-bis(oxidanylidene)-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate

Systemtic Name: 4-[(3S)-2,5-bis(oxidanylidene)-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Openeye Name: 4-[(3S)-2,5-dioxo-3-[4-(2-pyridyl)piperazin-1-ium-1-yl]pyrrolidin-1-yl]benzoate CAS Name: 4-[(3S)-2,5-dioxo-3-[4-(2-pyridinyl)-1-piperazin-1-iumyl]-1-pyrrolidinyl]benzoate IUPAC Name: 4-[(3S)-2,5-dioxo-3-(4-pyridin-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Traditional Name: 4-[(3S)-2,5-diketo-3-[4-(2-pyridyl)piperazin-1-ium-1-yl]pyrrolidino]benzoate Formula: C20H20N4O4 MolecularWeight: 380.3972

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)[O-])C4=CC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1[C@H]2CC(=O)N(C2=O)C3=CC=C(C=C3)C(=O)[O-])C4=CC=CC=N4

InChI

InChI=1S/C20H20N4O4/c25-18-13-16(19(26)24(18)15-6-4-14(5-7-15)20(27)28)22-9-11-23(12-10-22)17-3-1-2-8-21-17/h1-8,16H,9-13H2,(H,27,28)/t16-/m0/s1