[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-chloranyl-5-ethoxy-4-methoxy-phenyl)prop-2-enoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-chloranyl-5-ethoxy-4-methoxy-phenyl)prop-2-enoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxy-phenyl)prop-2-enoate CAS Name: (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-propenoic 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] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate Traditional Name: (E)-3-(3-chloro-5-ethoxy-4-methoxy-phenyl)acrylic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C23H27ClN3O5+ MolecularWeight: 460.93058

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C=CC(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)Cl)OC

Isomeric SMILES

CCOC1=C(C(=CC(=C1)/C=C/C(=O)OCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)Cl)OC

InChI

InChI=1S/C23H26ClN3O5/c1-3-31-19-15-17(14-18(24)23(19)30-2)7-8-22(29)32-16-21(28)27-12-10-26(11-13-27)20-6-4-5-9-25-20/h4-9,14-15H,3,10-13,16H2,1-2H3/p+1/b8-7+