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

Systemtic Name: 2-[4,4-dimethyl-1-(4-methylphenyl)-3-oxidanylidene-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate Openeye Name: 2-[4,4-dimethyl-3-oxo-5-piperidin-1-ium-1-yl-1-(p-tolyl)pentyl]sulfanylethanesulfonate CAS Name: 2-[[4,4-dimethyl-1-(4-methylphenyl)-3-oxo-5-(1-piperidin-1-iumyl)pentyl]thio]ethanesulfonate IUPAC Name: 2-[4,4-dimethyl-1-(4-methylphenyl)-3-oxo-5-piperidin-1-ium-1-ylpentyl]sulfanylethanesulfonate Traditional Name: 2-[[3-keto-4,4-dimethyl-5-piperidin-1-ium-1-yl-1-(p-tolyl)pentyl]thio]ethanesulfonate Formula: C21H33NO4S2 MolecularWeight: 427.62102

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC(=O)C(C)(C)C[NH+]2CCCCC2)SCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(CC(=O)C(C)(C)C[NH+]2CCCCC2)SCCS(=O)(=O)[O-]

InChI

InChI=1S/C21H33NO4S2/c1-17-7-9-18(10-8-17)19(27-13-14-28(24,25)26)15-20(23)21(2,3)16-22-11-5-4-6-12-22/h7-10,19H,4-6,11-16H2,1-3H3,(H,24,25,26)