methyl (E)-2-cyano-3-[2-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]prop-2-enoate

Systemtic Name: methyl (E)-2-cyano-3-[2-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]prop-2-enoate Openeye Name: methyl (E)-3-[2-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-cyano-prop-2-enoate CAS Name: (E)-2-cyano-3-[2-[4-(phenylmethyl)-1-piperazin-4-iumyl]phenyl]-2-propenoic acid methyl ester IUPAC Name: methyl (E)-3-[2-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-cyanoprop-2-enoate Traditional Name: (E)-3-[2-(4-benzylpiperazin-4-ium-1-yl)phenyl]-2-cyano-acrylic acid methyl ester Formula: C22H24N3O2+ MolecularWeight: 362.44486

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(=CC1=CC=CC=C1N2CC[NH+](CC2)CC3=CC=CC=C3)C#N

Isomeric SMILES

COC(=O)/C(=C/C1=CC=CC=C1N2CC[NH+](CC2)CC3=CC=CC=C3)/C#N

InChI

InChI=1S/C22H23N3O2/c1-27-22(26)20(16-23)15-19-9-5-6-10-21(19)25-13-11-24(12-14-25)17-18-7-3-2-4-8-18/h2-10,15H,11-14,17H2,1H3/p+1/b20-15+