(2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanedioate

Systemtic Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanedioate Openeye Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]butanedioate CAS Name: (2S)-2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]ammonio]butanedioate IUPAC Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanedioate Traditional Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]succinate Formula: C17H20N4O4 MolecularWeight: 344.3651

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)[NH2+]C(CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=NC3=CC=CC=C3C(=N2)[NH2+][C@@H](CC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C17H20N4O4/c22-15(23)9-13(17(24)25)19-16-11-5-1-2-6-12(11)18-14(20-16)10-21-7-3-4-8-21/h1-2,5-6,13H,3-4,7-10H2,(H,22,23)(H,24,25)(H,18,19,20)/t13-/m0/s1