(E)-4-oxidanylidene-2-phenyl-4-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]but-2-enoate

Systemtic Name: (E)-4-oxidanylidene-2-phenyl-4-[[4-[4-(phenylmethyl)piperazin-4-ium-1-yl]phenyl]amino]but-2-enoate Openeye Name: (E)-4-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-4-oxo-2-phenyl-but-2-enoate CAS Name: (E)-4-oxo-2-phenyl-4-[4-[4-(phenylmethyl)-1-piperazin-4-iumyl]anilino]-2-butenoate IUPAC Name: (E)-4-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-4-oxo-2-phenylbut-2-enoate Traditional Name: (E)-4-[4-(4-benzylpiperazin-4-ium-1-yl)anilino]-4-keto-2-phenyl-but-2-enoate Formula: C27H27N3O3 MolecularWeight: 441.52158

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)C=C(C4=CC=CC=C4)C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=CC=C(C=C3)NC(=O)/C=C(\C4=CC=CC=C4)/C(=O)[O-]

InChI

InChI=1S/C27H27N3O3/c31-26(19-25(27(32)33)22-9-5-2-6-10-22)28-23-11-13-24(14-12-23)30-17-15-29(16-18-30)20-21-7-3-1-4-8-21/h1-14,19H,15-18,20H2,(H,28,31)(H,32,33)/b25-19+