4-[[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]methyl]benzoate

Systemtic Name: 4-[[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]methyl]benzoate Openeye Name: 4-[[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]methyl]benzoate CAS Name: 4-[[[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-3-iumyl]amino]methyl]benzoate IUPAC Name: 4-[[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]methyl]benzoate Traditional Name: 4-[[[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-ium-4-yl]amino]methyl]benzoate Formula: C25H26N7O2+ MolecularWeight: 456.51964

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=[NH+]2)NCC4=CC=C(C=C4)C(=O)[O-])C5=NC=CC=N5

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=[NH+]2)NCC4=CC=C(C=C4)C(=O)[O-])C5=NC=CC=N5

InChI

InChI=1S/C25H25N7O2/c33-24(34)19-8-6-18(7-9-19)16-28-23-20-4-1-2-5-21(20)29-22(30-23)17-31-12-14-32(15-13-31)25-26-10-3-11-27-25/h1-11H,12-17H2,(H,33,34)(H,28,29,30)/p+1