methyl 4-[5-[(E)-2-cyano-3-oxidanylidene-3-[(4-piperazin-4-ium-1-ylphenyl)amino]prop-1-enyl]furan-2-yl]benzoate

Systemtic Name: methyl 4-[5-[(E)-2-cyano-3-oxidanylidene-3-[(4-piperazin-4-ium-1-ylphenyl)amino]prop-1-enyl]furan-2-yl]benzoate Openeye Name: methyl 4-[5-[(E)-2-cyano-3-oxo-3-(4-piperazin-4-ium-1-ylanilino)prop-1-enyl]-2-furyl]benzoate CAS Name: 4-[5-[(E)-2-cyano-3-oxo-3-[4-(1-piperazin-4-iumyl)anilino]prop-1-enyl]-2-furanyl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-[(E)-2-cyano-3-oxo-3-(4-piperazin-4-ium-1-ylanilino)prop-1-enyl]furan-2-yl]benzoate Traditional Name: 4-[5-[(E)-2-cyano-3-keto-3-(4-piperazin-4-ium-1-ylanilino)prop-1-enyl]-2-furyl]benzoic acid methyl ester Formula: C26H25N4O4+ MolecularWeight: 457.5011

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)C=C(C#N)C(=O)NC3=CC=C(C=C3)N4CC[NH2+]CC4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=CC=C(O2)/C=C(\C#N)/C(=O)NC3=CC=C(C=C3)N4CC[NH2+]CC4

InChI

InChI=1S/C26H24N4O4/c1-33-26(32)19-4-2-18(3-5-19)24-11-10-23(34-24)16-20(17-27)25(31)29-21-6-8-22(9-7-21)30-14-12-28-13-15-30/h2-11,16,28H,12-15H2,1H3,(H,29,31)/p+1/b20-16+