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

Systemtic Name: 3-[(3S)-2,5-bis(oxidanylidene)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Openeye Name: 3-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate CAS Name: 3-[(3S)-2,5-dioxo-3-(4-phenyl-1-piperazin-1-iumyl)-1-pyrrolidinyl]benzoate IUPAC Name: 3-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Traditional Name: 3-[(3S)-2,5-diketo-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidino]benzoate Formula: C21H21N3O4 MolecularWeight: 379.40914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H21N3O4/c25-19-14-18(20(26)24(19)17-8-4-5-15(13-17)21(27)28)23-11-9-22(10-12-23)16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2,(H,27,28)/t18-/m0/s1