methyl 4-[(E)-3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-1-enyl]benzoate

Systemtic Name: methyl 4-[(E)-3-oxidanylidene-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-1-enyl]benzoate Openeye Name: methyl 4-[(E)-3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-1-enyl]benzoate CAS Name: 4-[(E)-3-oxo-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]prop-1-enyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(E)-3-oxo-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-1-enyl]benzoate Traditional Name: 4-[(E)-3-keto-3-(4-pyridin-1-ium-2-ylpiperazino)prop-1-enyl]benzoic acid methyl ester Formula: C20H22N3O3+ MolecularWeight: 352.40698

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O3/c1-26-20(25)17-8-5-16(6-9-17)7-10-19(24)23-14-12-22(13-15-23)18-4-2-3-11-21-18/h2-11H,12-15H2,1H3/p+1/b10-7+