N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-methylsulfonyl-5-(trifluoromethyl)aniline; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; 2-imidazolin-1-ium-2-ylmethyl-[2-mesyl-5-(trifluoromethyl)phenyl]amine Formula: C16H18F3N3O6S MolecularWeight: 437.39083

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)NCC2=NCC[NH2+]2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(F)(F)F)NCC2=NCC[NH2+]2.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C12H14F3N3O2S.C4H4O4/c1-21(19,20)10-3-2-8(12(13,14)15)6-9(10)18-7-11-16-4-5-17-11;5-3(6)1-2-4(7)8/h2-3,6,18H,4-5,7H2,1H3,(H,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1+