2-[(1E)-1-ethylidene-2-(3-methoxyphenyl)piperidin-1-ium-2-yl]sulfanylethanoic acid bromide

Systemtic Name: 2-[(1E)-1-ethylidene-2-(3-methoxyphenyl)piperidin-1-ium-2-yl]sulfanylethanoic acid bromide Openeye Name: 2-[(1E)-1-ethylidene-2-(3-methoxyphenyl)piperidin-1-ium-2-yl]sulfanylacetic acid bromide CAS Name: 2-[[(1E)-1-ethylidene-2-(3-methoxyphenyl)-2-piperidin-1-iumyl]thio]acetic acid bromide IUPAC Name: 2-[(1E)-1-ethylidene-2-(3-methoxyphenyl)piperidin-1-ium-2-yl]sulfanylacetic acid bromide Traditional Name: 2-[[(1E)-1-ethylidene-2-(3-methoxyphenyl)piperidin-1-ium-2-yl]thio]acetic acid bromide Formula: C16H22BrNO3S MolecularWeight: 388.31978

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Descriptors Computed from Structure

Canonical SMILES:

CC=[N+]1CCCCC1(C2=CC(=CC=C2)OC)SCC(=O)O.[Br-]

Isomeric SMILES

C/C=[N+]/1\CCCCC1(C2=CC(=CC=C2)OC)SCC(=O)O.[Br-]

InChI

InChI=1S/C16H21NO3S.BrH/c1-3-17-10-5-4-9-16(17,21-12-15(18)19)13-7-6-8-14(11-13)20-2;/h3,6-8,11H,4-5,9-10,12H2,1-2H3;1H/b17-3+;