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

Systemtic Name: methyl 4-[(3S)-2,5-bis(oxidanylidene)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Openeye Name: methyl 4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate CAS Name: 4-[(3S)-2,5-dioxo-3-(4-phenyl-1-piperazin-1-iumyl)-1-pyrrolidinyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Traditional Name: 4-[(3S)-2,5-diketo-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidino]benzoic acid methyl ester Formula: C22H24N3O4+ MolecularWeight: 394.44366

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)N2C(=O)CC(C2=O)[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H23N3O4/c1-29-22(28)16-7-9-18(10-8-16)25-20(26)15-19(21(25)27)24-13-11-23(12-14-24)17-5-3-2-4-6-17/h2-10,19H,11-15H2,1H3/p+1/t19-/m0/s1