ethyl 5-cyano-2-phenyl-6-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-carboxylate

Systemtic Name: ethyl 5-cyano-2-phenyl-6-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-carboxylate Openeye Name: ethyl 5-cyano-2-phenyl-6-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-carboxylate CAS Name: 5-cyano-2-phenyl-6-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 5-cyano-2-phenyl-6-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyridin-1-ium-3-carboxylate Traditional Name: 5-cyano-2-phenyl-6-(4-pyridin-1-ium-2-ylpiperazino)pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C24H25N5O2+2 MolecularWeight: 415.4876

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCN(CC2)C3=CC=CC=[NH+]3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCN(CC2)C3=CC=CC=[NH+]3)C4=CC=CC=C4

InChI

InChI=1S/C24H23N5O2/c1-2-31-24(30)20-16-19(17-25)23(27-22(20)18-8-4-3-5-9-18)29-14-12-28(13-15-29)21-10-6-7-11-26-21/h3-11,16H,2,12-15H2,1H3/p+2