1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-4-carboxylate

Systemtic Name: 1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-4-carboxylate Openeye Name: 1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-4-carboxylate CAS Name: 1-[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-3-iumyl]-4-piperidinecarboxylate IUPAC Name: 1-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]piperidine-4-carboxylate Traditional Name: 1-[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-ium-4-yl]isonipecotate Formula: C23H28N7O2+ MolecularWeight: 434.51412

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)[O-])C2=[NH+]C(=NC3=CC=CC=C32)C[NH+]4CCN(CC4)C5=NC=CC=N5

Isomeric SMILES

C1CN(CCC1C(=O)[O-])C2=[NH+]C(=NC3=CC=CC=C32)C[NH+]4CCN(CC4)C5=NC=CC=N5

InChI

InChI=1S/C23H27N7O2/c31-22(32)17-6-10-29(11-7-17)21-18-4-1-2-5-19(18)26-20(27-21)16-28-12-14-30(15-13-28)23-24-8-3-9-25-23/h1-5,8-9,17H,6-7,10-16H2,(H,31,32)/p+1