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

Systemtic Name: methyl 4-[(3S)-2,5-bis(oxidanylidene)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Openeye Name: methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate CAS Name: 4-[(3S)-2,5-dioxo-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-1-pyrrolidinyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(3S)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Traditional Name: 4-[(3S)-2,5-diketo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidino]benzoic acid methyl ester Formula: C21H24N4O4+2 MolecularWeight: 396.43966

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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=[NH+]4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H22N4O4/c1-29-21(28)15-5-7-16(8-6-15)25-19(26)14-17(20(25)27)23-10-12-24(13-11-23)18-4-2-3-9-22-18/h2-9,17H,10-14H2,1H3/p+2/t17-/m0/s1