1-[(3S)-1-[[3-(2-methylpropyl)-2-methylsulfonyl-imidazol-4-yl]methyl]piperidin-1-ium-3-yl]-2-phenyl-ethanone

Systemtic Name: 1-[(3S)-1-[[3-(2-methylpropyl)-2-methylsulfonyl-imidazol-4-yl]methyl]piperidin-1-ium-3-yl]-2-phenyl-ethanone Openeye Name: 1-[(3S)-1-[(3-isobutyl-2-methylsulfonyl-imidazol-4-yl)methyl]piperidin-1-ium-3-yl]-2-phenyl-ethanone CAS Name: 1-[(3S)-1-[[3-(2-methylpropyl)-2-methylsulfonyl-4-imidazolyl]methyl]-3-piperidin-1-iumyl]-2-phenylethanone IUPAC Name: 1-[(3S)-1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]piperidin-1-ium-3-yl]-2-phenylethanone Traditional Name: 1-[(3S)-1-[(3-isobutyl-2-mesyl-imidazol-4-yl)methyl]piperidin-1-ium-3-yl]-2-phenyl-ethanone Formula: C22H32N3O3S+ MolecularWeight: 418.57278

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=CN=C1S(=O)(=O)C)C[NH+]2CCCC(C2)C(=O)CC3=CC=CC=C3

Isomeric SMILES

CC(C)CN1C(=CN=C1S(=O)(=O)C)C[NH+]2CCC[C@@H](C2)C(=O)CC3=CC=CC=C3

InChI

InChI=1S/C22H31N3O3S/c1-17(2)14-25-20(13-23-22(25)29(3,27)28)16-24-11-7-10-19(15-24)21(26)12-18-8-5-4-6-9-18/h4-6,8-9,13,17,19H,7,10-12,14-16H2,1-3H3/p+1/t19-/m0/s1