2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxidanylidene-5-piperidin-1-yl-pentyl]sulfanylethanesulfonic acid; sodium; hydrochloride

Systemtic Name: 2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxidanylidene-5-piperidin-1-yl-pentyl]sulfanylethanesulfonic acid; sodium; hydrochloride Openeye Name: 2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxo-5-(1-piperidyl)pentyl]sulfanylethanesulfonic acid; sodium; hydrochloride CAS Name: 2-[[1-(4-bromophenyl)-4,4-dimethyl-3-oxo-5-(1-piperidinyl)pentyl]thio]ethanesulfonic acid; sodium; hydrochloride IUPAC Name: 2-[1-(4-bromophenyl)-4,4-dimethyl-3-oxo-5-piperidin-1-ylpentyl]sulfanylethanesulfonic acid; sodium; hydrochloride Traditional Name: 2-[[1-(4-bromophenyl)-3-keto-4,4-dimethyl-5-piperidino-pentyl]thio]ethanesulfonic acid; sodium; hydrochloride Formula: C20H31BrClNNaO4S2 MolecularWeight: 551.94121

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CN1CCCCC1)C(=O)CC(C2=CC=C(C=C2)Br)SCCS(=O)(=O)O.[Na].Cl

Isomeric SMILES

CC(C)(CN1CCCCC1)C(=O)CC(C2=CC=C(C=C2)Br)SCCS(=O)(=O)O.[Na].Cl

InChI

InChI=1S/C20H30BrNO4S2.ClH.Na/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);1H;