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

Systemtic Name: ethyl 4-[(3R)-2,5-bis(oxidanylidene)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Openeye Name: ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate CAS Name: 4-[(3R)-2,5-dioxo-3-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]-1-pyrrolidinyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[(3R)-2,5-dioxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidin-1-yl]benzoate Traditional Name: 4-[(3R)-2,5-diketo-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidino]benzoic acid ethyl ester Formula: C22H26N4O4+2 MolecularWeight: 410.46624

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N4O4/c1-2-30-22(29)16-6-8-17(9-7-16)26-20(27)15-18(21(26)28)24-11-13-25(14-12-24)19-5-3-4-10-23-19/h3-10,18H,2,11-15H2,1H3/p+2/t18-/m1/s1