(3S)-3-methyl-1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]piperidin-1-ium

Systemtic Name: (3S)-3-methyl-1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]piperidin-1-ium Openeye Name: (3S)-1-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]-3-methyl-piperidin-1-ium CAS Name: (3S)-3-methyl-1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-4-imidazolyl]methyl]piperidin-1-ium IUPAC Name: (3S)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3-methylpiperidin-1-ium Traditional Name: (3S)-1-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]-3-methyl-piperidin-1-ium Formula: C21H32N3O2S+ MolecularWeight: 390.56268

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=CN=C(N2CC(C)C)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C[C@H]1CCC[NH+](C1)CC2=CN=C(N2CC(C)C)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H31N3O2S/c1-17(2)13-24-20(15-23-11-7-8-18(3)14-23)12-22-21(24)27(25,26)16-19-9-5-4-6-10-19/h4-6,9-10,12,17-18H,7-8,11,13-16H2,1-3H3/p+1/t18-/m0/s1