2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzoate

Systemtic Name: 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Openeye Name: 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]benzoate IUPAC Name: 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Traditional Name: 2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]benzoate Formula: C16H18N4O2 MolecularWeight: 298.33972

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2C(=O)[O-])C3=NC=CC=N3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2C(=O)[O-])C3=NC=CC=N3

InChI

InChI=1S/C16H18N4O2/c21-15(22)14-5-2-1-4-13(14)12-19-8-10-20(11-9-19)16-17-6-3-7-18-16/h1-7H,8-12H2,(H,21,22)