diethyl (E,4E)-4-[azanyl-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]-2-cyano-pent-2-enedioate

Systemtic Name: diethyl (E,4E)-4-[azanyl-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]-2-cyano-pent-2-enedioate Openeye Name: diethyl (E,4E)-4-[amino-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylene]-2-cyano-pent-2-enedioate CAS Name: (E,4E)-4-[amino-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methylidene]-2-cyano-2-pentenedioic acid diethyl ester IUPAC Name: diethyl (E,4E)-4-[amino-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]-2-cyanopent-2-enedioate Traditional Name: (E,4E)-4-[amino-(4-pyridin-1-ium-2-ylpiperazino)methylene]-2-cyano-pent-2-enedioic acid diethyl ester Formula: C20H26N5O4+ MolecularWeight: 400.45154

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=CC(=C(N)N1CCN(CC1)C2=CC=CC=[NH+]2)C(=O)OCC)C#N

Isomeric SMILES

CCOC(=O)/C(=C/C(=C(/N)\N1CCN(CC1)C2=CC=CC=[NH+]2)/C(=O)OCC)/C#N

InChI

InChI=1S/C20H25N5O4/c1-3-28-19(26)15(14-21)13-16(20(27)29-4-2)18(22)25-11-9-24(10-12-25)17-7-5-6-8-23-17/h5-8,13H,3-4,9-12,22H2,1-2H3/p+1/b15-13+,18-16+