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

Systemtic Name: 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxidanylidene-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate Openeye Name: 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxo-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate CAS Name: 2-[[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxo-5-(1-piperidin-1-iumyl)pentyl]thio]ethanesulfonate IUPAC Name: 2-[1-(4-methoxyphenyl)-4,4-dimethyl-3-oxo-5-piperidin-1-ium-1-ylpentyl]sulfanylethanesulfonate Traditional Name: 2-[[3-keto-1-(4-methoxyphenyl)-4,4-dimethyl-5-piperidin-1-ium-1-yl-pentyl]thio]ethanesulfonate Formula: C21H33NO5S2 MolecularWeight: 443.62042

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H33NO5S2/c1-21(2,16-22-11-5-4-6-12-22)20(23)15-19(28-13-14-29(24,25)26)17-7-9-18(27-3)10-8-17/h7-10,19H,4-6,11-16H2,1-3H3,(H,24,25,26)