ethyl 4-[6-azanyl-3,5-dicyano-4-(cyanomethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate

Systemtic Name: ethyl 4-[6-azanyl-3,5-dicyano-4-(cyanomethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[6-amino-3,5-dicyano-4-(cyanomethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate CAS Name: 4-[6-amino-3,5-dicyano-4-(cyanomethyl)-2-pyridin-1-iumyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[6-amino-3,5-dicyano-4-(cyanomethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylate Traditional Name: 4-[6-amino-3,5-dicyano-4-(cyanomethyl)pyridin-1-ium-2-yl]piperazine-1-carboxylic acid ethyl ester Formula: C16H18N7O2+ MolecularWeight: 340.35982

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=[NH+]C(=C(C(=C2C#N)CC#N)C#N)N

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=[NH+]C(=C(C(=C2C#N)CC#N)C#N)N

InChI

InChI=1S/C16H17N7O2/c1-2-25-16(24)23-7-5-22(6-8-23)15-13(10-19)11(3-4-17)12(9-18)14(20)21-15/h2-3,5-8H2,1H3,(H2,20,21)/p+1