[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-4-methyl-phenoxy)ethanoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-4-methyl-phenoxy)ethanoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-4-methyl-phenoxy)acetate CAS Name: 2-(2-methoxy-4-methylphenoxy)acetic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 2-(2-methoxy-4-methylphenoxy)acetate Traditional Name: 2-(2-methoxy-4-methyl-phenoxy)acetic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C21H26N3O5+ MolecularWeight: 400.44824

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)OC

Isomeric SMILES

CC1=CC(=C(C=C1)OCC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)OC

InChI

InChI=1S/C21H25N3O5/c1-16-6-7-17(18(13-16)27-2)28-15-21(26)29-14-20(25)24-11-9-23(10-12-24)19-5-3-4-8-22-19/h3-8,13H,9-12,14-15H2,1-2H3/p+1