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

Systemtic Name: 2-(4,4-dimethyl-3-oxidanylidene-1-phenyl-5-piperidin-1-ium-1-yl-pentyl)sulfanylethanesulfonate Openeye Name: 2-(4,4-dimethyl-3-oxo-1-phenyl-5-piperidin-1-ium-1-yl-pentyl)sulfanylethanesulfonate CAS Name: 2-[[4,4-dimethyl-3-oxo-1-phenyl-5-(1-piperidin-1-iumyl)pentyl]thio]ethanesulfonate IUPAC Name: 2-(4,4-dimethyl-3-oxo-1-phenyl-5-piperidin-1-ium-1-ylpentyl)sulfanylethanesulfonate Traditional Name: 2-[(3-keto-4,4-dimethyl-1-phenyl-5-piperidin-1-ium-1-yl-pentyl)thio]ethanesulfonate Formula: C20H31NO4S2 MolecularWeight: 413.59444

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H31NO4S2/c1-20(2,16-21-11-7-4-8-12-21)19(22)15-18(17-9-5-3-6-10-17)26-13-14-27(23,24)25/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3,(H,23,24,25)