methyl 4-oxidanylidene-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-yl]methylamino]butanoate

Systemtic Name: methyl 4-oxidanylidene-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-yl]methylamino]butanoate Openeye Name: methyl 4-oxo-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-yl]methylamino]butanoate CAS Name: 4-oxo-4-[[2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-3-pyridin-1-iumyl]methylamino]butanoic acid methyl ester IUPAC Name: methyl 4-oxo-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-yl]methylamino]butanoate Traditional Name: 4-keto-4-[[2-(4-pyridin-1-ium-2-ylpiperazino)pyridin-1-ium-3-yl]methylamino]butyric acid methyl ester Formula: C20H27N5O3+2 MolecularWeight: 385.46008

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC(=O)NCC1=C([NH+]=CC=C1)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

COC(=O)CCC(=O)NCC1=C([NH+]=CC=C1)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C20H25N5O3/c1-28-19(27)8-7-18(26)23-15-16-5-4-10-22-20(16)25-13-11-24(12-14-25)17-6-2-3-9-21-17/h2-6,9-10H,7-8,11-15H2,1H3,(H,23,26)/p+2