2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]ethanoate

Systemtic Name: 2-[(2-oxidanidyl-2-oxidanylidene-ethyl)-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]ethanoate Openeye Name: 2-[(2-oxido-2-oxo-ethyl)-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]acetate CAS Name: 2-[(2-oxido-2-oxoethyl)-[2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-4-quinazolin-3-iumyl]amino]acetate IUPAC Name: 2-[(2-oxido-2-oxoethyl)-[2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-ium-4-yl]amino]acetate Traditional Name: 2-[(2-keto-2-oxido-ethyl)-[2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinazolin-3-ium-4-yl]amino]acetate Formula: C21H23N7O4 MolecularWeight: 437.45182

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N7O4/c29-18(30)13-28(14-19(31)32)20-15-4-1-2-5-16(15)24-17(25-20)12-26-8-10-27(11-9-26)21-22-6-3-7-23-21/h1-7H,8-14H2,(H,29,30)(H,31,32)