ethanoic acid; (3-methylsulfonylphenyl)-(1-piperidin-1-ylpiperidin-1-ium-1-yl)methanone

Systemtic Name: ethanoic acid; (3-methylsulfonylphenyl)-(1-piperidin-1-ylpiperidin-1-ium-1-yl)methanone Openeye Name: acetic acid; (3-methylsulfonylphenyl)-[1-(1-piperidyl)piperidin-1-ium-1-yl]methanone CAS Name: acetic acid; (3-methylsulfonylphenyl)-[1-(1-piperidinyl)-1-piperidin-1-iumyl]methanone IUPAC Name: acetic acid; (3-methylsulfonylphenyl)-(1-piperidin-1-ylpiperidin-1-ium-1-yl)methanone Traditional Name: acetic acid; (3-mesylphenyl)-(1-piperidinopiperidin-1-ium-1-yl)methanone Formula: C20H31N2O5S+ MolecularWeight: 411.53554

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.CS(=O)(=O)C1=CC=CC(=C1)C(=O)[N+]2(CCCCC2)N3CCCCC3

Isomeric SMILES

CC(=O)O.CS(=O)(=O)C1=CC=CC(=C1)C(=O)[N+]2(CCCCC2)N3CCCCC3

InChI

InChI=1S/C18H27N2O3S.C2H4O2/c1-24(22,23)17-10-8-9-16(15-17)18(21)20(13-6-3-7-14-20)19-11-4-2-5-12-19;1-2(3)4/h8-10,15H,2-7,11-14H2,1H3;1H3,(H,3,4)/q+1;