methyl 3-[[4-(4-cyanopyridin-2-yl)piperazin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 3-[[4-(4-cyanopyridin-2-yl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-[[4-(4-cyano-2-pyridyl)piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 3-[[4-(4-cyano-2-pyridinyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(4-cyanopyridin-2-yl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 3-[[4-(4-cyano-2-pyridyl)piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C19H21N4O2+ MolecularWeight: 337.39564

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC=CC(=C3)C#N

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)C[NH+]2CCN(CC2)C3=NC=CC(=C3)C#N

InChI

InChI=1S/C19H20N4O2/c1-25-19(24)17-4-2-3-16(11-17)14-22-7-9-23(10-8-22)18-12-15(13-20)5-6-21-18/h2-6,11-12H,7-10,14H2,1H3/p+1