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

Systemtic Name: 2-[1-(3,4-dichlorophenyl)-4,4-dimethyl-3-oxidanylidene-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate Openeye Name: 2-[1-(3,4-dichlorophenyl)-4,4-dimethyl-3-oxo-5-piperidin-1-ium-1-yl-pentyl]sulfanylethanesulfonate CAS Name: 2-[[1-(3,4-dichlorophenyl)-4,4-dimethyl-3-oxo-5-(1-piperidin-1-iumyl)pentyl]thio]ethanesulfonate IUPAC Name: 2-[1-(3,4-dichlorophenyl)-4,4-dimethyl-3-oxo-5-piperidin-1-ium-1-ylpentyl]sulfanylethanesulfonate Traditional Name: 2-[[1-(3,4-dichlorophenyl)-3-keto-4,4-dimethyl-5-piperidin-1-ium-1-yl-pentyl]thio]ethanesulfonate Formula: C20H29Cl2NO4S2 MolecularWeight: 482.48456

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29Cl2NO4S2/c1-20(2,14-23-8-4-3-5-9-23)19(24)13-18(28-10-11-29(25,26)27)15-6-7-16(21)17(22)12-15/h6-7,12,18H,3-5,8-11,13-14H2,1-2H3,(H,25,26,27)