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

Systemtic Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-ethylsulfonyl-aniline; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-ethylsulfonyl-aniline; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-ethylsulfonylaniline; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-ethylsulfonylaniline; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (2-esylphenyl)-(2-imidazolin-1-ium-2-ylmethyl)amine; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C16H21N3O6S MolecularWeight: 383.41944

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=CC=CC=C1NCC2=NCC[NH2+]2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCS(=O)(=O)C1=CC=CC=C1NCC2=NCC[NH2+]2.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C12H17N3O2S.C4H4O4/c1-2-18(16,17)11-6-4-3-5-10(11)15-9-12-13-7-8-14-12;5-3(6)1-2-4(7)8/h3-6,15H,2,7-9H2,1H3,(H,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+