2-azanyl-4-(cyanomethyl)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile

Systemtic Name: 2-azanyl-4-(cyanomethyl)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile Openeye Name: 2-amino-4-(cyanomethyl)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile CAS Name: 2-amino-4-(cyanomethyl)-6-[4-(2-ethoxyphenyl)-1-piperazinyl]pyridin-1-ium-3,5-dicarbonitrile IUPAC Name: 2-amino-4-(cyanomethyl)-6-[4-(2-ethoxyphenyl)piperazin-1-yl]pyridin-1-ium-3,5-dicarbonitrile Traditional Name: 2-amino-4-(cyanomethyl)-6-(4-o-phenetylpiperazino)pyridin-1-ium-3,5-dicarbonitrile Formula: C21H22N7O+ MolecularWeight: 388.44568

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1N2CCN(CC2)C3=[NH+]C(=C(C(=C3C#N)CC#N)C#N)N

Isomeric SMILES

CCOC1=CC=CC=C1N2CCN(CC2)C3=[NH+]C(=C(C(=C3C#N)CC#N)C#N)N

InChI

InChI=1S/C21H21N7O/c1-2-29-19-6-4-3-5-18(19)27-9-11-28(12-10-27)21-17(14-24)15(7-8-22)16(13-23)20(25)26-21/h3-6H,2,7,9-12H2,1H3,(H2,25,26)/p+1