ethyl 5-cyano-2-phenyl-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridine-3-carboxylate

Systemtic Name: ethyl 5-cyano-2-phenyl-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-(4-benzylpiperazin-4-ium-1-yl)-5-cyano-2-phenyl-pyridine-3-carboxylate CAS Name: 5-cyano-2-phenyl-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-(4-benzylpiperazin-4-ium-1-yl)-5-cyano-2-phenylpyridine-3-carboxylate Traditional Name: 6-(4-benzylpiperazin-4-ium-1-yl)-5-cyano-2-phenyl-nicotinic acid ethyl ester Formula: C26H27N4O2+ MolecularWeight: 427.51818

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CC[NH+](CC2)CC3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CC[NH+](CC2)CC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C26H26N4O2/c1-2-32-26(31)23-17-22(18-27)25(28-24(23)21-11-7-4-8-12-21)30-15-13-29(14-16-30)19-20-9-5-3-6-10-20/h3-12,17H,2,13-16,19H2,1H3/p+1