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

Systemtic Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methyl-2-methylsulfonyl-aniline; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methyl-2-methylsulfonyl-aniline; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methyl-2-methylsulfonylaniline; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-5-methyl-2-methylsulfonylaniline; (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-methyl-phenyl)amine Formula: C16H21N3O6S MolecularWeight: 383.41944

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)C)NCC2=NCC[NH2+]2.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)C)NCC2=NCC[NH2+]2.C(=C/C(=O)[O-])\C(=O)O

InChI

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