[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-chloranyl-5-ethoxy-4-propoxy-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-chloranyl-5-ethoxy-4-propoxy-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 3-chloro-5-ethoxy-4-propoxy-benzoate CAS Name: 3-chloro-5-ethoxy-4-propoxybenzoic 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] 3-chloro-5-ethoxy-4-propoxybenzoate Traditional Name: 3-chloro-5-ethoxy-4-propoxy-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C23H29ClN3O5+ MolecularWeight: 462.94646

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C(C=C(C=C1Cl)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)OCC

Isomeric SMILES

CCCOC1=C(C=C(C=C1Cl)C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)OCC

InChI

InChI=1S/C23H28ClN3O5/c1-3-13-31-22-18(24)14-17(15-19(22)30-4-2)23(29)32-16-21(28)27-11-9-26(10-12-27)20-7-5-6-8-25-20/h5-8,14-15H,3-4,9-13,16H2,1-2H3/p+1