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

Systemtic Name: 3-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]propanoate Openeye Name: 3-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]propanoate CAS Name: 3-[[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-3-iumyl]amino]propanoate IUPAC Name: 3-[[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]propanoate Traditional Name: 3-[[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-ium-4-yl]amino]propionate Formula: C20H24N7O2+ MolecularWeight: 394.45026

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N7O2/c28-18(29)6-9-21-19-15-4-1-2-5-16(15)24-17(25-19)14-26-10-12-27(13-11-26)20-22-7-3-8-23-20/h1-5,7-8H,6,9-14H2,(H,28,29)(H,21,24,25)/p+1