4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propoxy]benzoate

Systemtic Name: 4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propoxy]benzoate Openeye Name: 4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propoxy]benzoate CAS Name: 4-[3-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]propoxy]benzoate IUPAC Name: 4-[3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propoxy]benzoate Traditional Name: 4-[3-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]propoxy]benzoate Formula: C18H22N4O3 MolecularWeight: 342.39228

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCCOC2=CC=C(C=C2)C(=O)[O-])C3=NC=CC=N3

Isomeric SMILES

C1CN(CC[NH+]1CCCOC2=CC=C(C=C2)C(=O)[O-])C3=NC=CC=N3

InChI

InChI=1S/C18H22N4O3/c23-17(24)15-3-5-16(6-4-15)25-14-2-9-21-10-12-22(13-11-21)18-19-7-1-8-20-18/h1,3-8H,2,9-14H2,(H,23,24)