O4-methyl O2-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Systemtic Name: O4-methyl O2-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Openeye Name: O4-methyl O2-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate CAS Name: 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O4-methyl ester O2-[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: 4-O-methyl 2-O-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate Traditional Name: 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylic acid O2-[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester O4-methyl ester Formula: C20H25N4O5+ MolecularWeight: 401.4363

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)OC)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

Isomeric SMILES

CC1=C(NC(=C1C(=O)OC)C)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3

InChI

InChI=1S/C20H24N4O5/c1-13-17(19(26)28-3)14(2)22-18(13)20(27)29-12-16(25)24-10-8-23(9-11-24)15-6-4-5-7-21-15/h4-7,22H,8-12H2,1-3H3/p+1