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

Systemtic Name: methyl 4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Openeye Name: methyl 4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 4-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzoate Traditional Name: 4-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C17H21N4O2+ MolecularWeight: 313.37424

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/C17H20N4O2/c1-23-16(22)15-5-3-14(4-6-15)13-20-9-11-21(12-10-20)17-18-7-2-8-19-17/h2-8H,9-13H2,1H3/p+1