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

Systemtic Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfonyl-aniline; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-isopropylsulfonyl-aniline; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfonylaniline; (E)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propan-2-ylsulfonylaniline; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: (E)-4-hydroxy-4-keto-but-2-enoate; 2-imidazolin-1-ium-2-ylmethyl-(2-isopropylsulfonylphenyl)amine Formula: C17H23N3O6S MolecularWeight: 397.44602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H19N3O2S.C4H4O4/c1-10(2)19(17,18)12-6-4-3-5-11(12)16-9-13-14-7-8-15-13;5-3(6)1-2-4(7)8/h3-6,10,16H,7-9H2,1-2H3,(H,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1+