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

Systemtic Name: 4-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]butanoate Openeye Name: 4-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]butanoate CAS Name: 4-[[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-3-iumyl]amino]butanoate IUPAC Name: 4-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]butanoate Traditional Name: 4-[[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-ium-4-yl]amino]butyrate Formula: C21H26N7O2+ MolecularWeight: 408.47684

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=[NH+]2)NCCCC(=O)[O-])C4=NC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3C(=[NH+]2)NCCCC(=O)[O-])C4=NC=CC=N4

InChI

InChI=1S/C21H25N7O2/c29-19(30)7-3-8-22-20-16-5-1-2-6-17(16)25-18(26-20)15-27-11-13-28(14-12-27)21-23-9-4-10-24-21/h1-2,4-6,9-10H,3,7-8,11-15H2,(H,29,30)(H,22,25,26)/p+1