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

Systemtic Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate Openeye Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]butanoate CAS Name: (2S)-2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]ammonio]butanoate IUPAC Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate Traditional Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]butyrate Formula: C17H23N4O2+ MolecularWeight: 315.39012

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)[O-])[NH2+]C1=NC(=NC2=CC=CC=C21)C[NH+]3CCCC3

Isomeric SMILES

CC[C@@H](C(=O)[O-])[NH2+]C1=NC(=NC2=CC=CC=C21)C[NH+]3CCCC3

InChI

InChI=1S/C17H22N4O2/c1-2-13(17(22)23)19-16-12-7-3-4-8-14(12)18-15(20-16)11-21-9-5-6-10-21/h3-4,7-8,13H,2,5-6,9-11H2,1H3,(H,22,23)(H,18,19,20)/p+1/t13-/m0/s1