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

Systemtic Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]pentanedioate Openeye Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]pentanedioate CAS Name: (2S)-2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]ammonio]pentanedioate IUPAC Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]pentanedioate Traditional Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]glutarate Formula: C18H22N4O4 MolecularWeight: 358.39168

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H22N4O4/c23-16(24)8-7-14(18(25)26)20-17-12-5-1-2-6-13(12)19-15(21-17)11-22-9-3-4-10-22/h1-2,5-6,14H,3-4,7-11H2,(H,23,24)(H,25,26)(H,19,20,21)/t14-/m0/s1