benzenesulfonate; 6-(6-fluoranylquinolin-7-yl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine

Systemtic Name: benzenesulfonate; 6-(6-fluoranylquinolin-7-yl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine Openeye Name: benzenesulfonate; 6-(6-fluoro-7-quinolyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine CAS Name: benzenesulfonate; 6-(6-fluoro-7-quinolinyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4-pyrimidin-3-iumamine IUPAC Name: benzenesulfonate; 6-(6-fluoroquinolin-7-yl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidin-3-ium-4-amine Traditional Name: [6-(6-fluoro-7-quinolyl)-5-methyl-pyrimidin-3-ium-4-yl]-[4-(trifluoromethyl)phenyl]amine besylate Formula: C27H20F4N4O3S MolecularWeight: 556.531313

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C[NH+]=C1NC2=CC=C(C=C2)C(F)(F)F)C3=C(C=C4C=CC=NC4=C3)F.C1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CC1=C(N=C[NH+]=C1NC2=CC=C(C=C2)C(F)(F)F)C3=C(C=C4C=CC=NC4=C3)F.C1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H14F4N4.C6H6O3S/c1-12-19(16-10-18-13(9-17(16)22)3-2-8-26-18)27-11-28-20(12)29-15-6-4-14(5-7-15)21(23,24)25;7-10(8,9)6-4-2-1-3-5-6/h2-11H,1H3,(H,27,28,29);1-5H,(H,7,8,9)