(2S)-2-[[6-bromanyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]pentanedioate

Systemtic Name: (2S)-2-[[6-bromanyl-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]pentanedioate Openeye Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]ammonio]pentanedioate CAS Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)-4-quinazolinyl]ammonio]pentanedioate IUPAC Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]azaniumyl]pentanedioate Traditional Name: (2S)-2-[[6-bromo-2-(trifluoromethyl)quinazolin-4-yl]ammonio]glutarate Formula: C14H10BrF3N3O4- MolecularWeight: 421.14611

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1Br)C(=NC(=N2)C(F)(F)F)[NH2+]C(CCC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1Br)C(=NC(=N2)C(F)(F)F)[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/C14H11BrF3N3O4/c15-6-1-2-8-7(5-6)11(21-13(20-8)14(16,17)18)19-9(12(24)25)3-4-10(22)23/h1-2,5,9H,3-4H2,(H,22,23)(H,24,25)(H,19,20,21)/p-1/t9-/m0/s1