(2S)-3-methyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate

Systemtic Name: (2S)-3-methyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate Openeye Name: (2S)-3-methyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]butanoate CAS Name: (2S)-3-methyl-2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]ammonio]butanoate IUPAC Name: (2S)-3-methyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]butanoate Traditional Name: (2S)-3-methyl-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]butyrate Formula: C18H25N4O2+ MolecularWeight: 329.4167

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H24N4O2/c1-12(2)16(18(23)24)21-17-13-7-3-4-8-14(13)19-15(20-17)11-22-9-5-6-10-22/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3,(H,23,24)(H,19,20,21)/p+1/t16-/m0/s1