2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxidanylidene-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate

Systemtic Name: 2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxidanylidene-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate Openeye Name: 2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxo-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate CAS Name: 2-[[1-(4-bromophenyl)-4,4-dimethyl-3-oxo-5-(1-piperidin-1-iumyl)pentyl]thio]ethanesulfonate IUPAC Name: 2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxo-5-piperidin-1-ium-1-ylpentyl]sulfanylethanesulfonate Traditional Name: 2-[[1-(4-bromophenyl)-3-keto-4,4-dimethyl-5-piperidin-1-ium-1-yl-pentyl]thio]ethanesulfonate Formula: C20H30BrNO4S2 MolecularWeight: 492.4905

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C[NH+]1CCCCC1)C(=O)CC(C2=CC=C(C=C2)Br)SCCS(=O)(=O)[O-]

Isomeric SMILES

CC(C)(C[NH+]1CCCCC1)C(=O)CC(C2=CC=C(C=C2)Br)SCCS(=O)(=O)[O-]

InChI

InChI=1S/C20H30BrNO4S2/c1-20(2,15-22-10-4-3-5-11-22)19(23)14-18(27-12-13-28(24,25)26)16-6-8-17(21)9-7-16/h6-9,18H,3-5,10-15H2,1-2H3,(H,24,25,26)