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

Systemtic Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]hexanoate Openeye Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]hexanoate CAS Name: (2S)-2-[[2-(1-pyrrolidin-1-iumylmethyl)-4-quinazolinyl]ammonio]hexanoate IUPAC Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]azaniumyl]hexanoate Traditional Name: (2S)-2-[[2-(pyrrolidin-1-ium-1-ylmethyl)quinazolin-4-yl]ammonio]hexanoate Formula: C19H27N4O2+ MolecularWeight: 343.44328

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H26N4O2/c1-2-3-9-16(19(24)25)21-18-14-8-4-5-10-15(14)20-17(22-18)13-23-11-6-7-12-23/h4-5,8,10,16H,2-3,6-7,9,11-13H2,1H3,(H,24,25)(H,20,21,22)/p+1/t16-/m0/s1