methyl (E)-3-[1-(2-phenylsulfanylethyl)pyridin-1-ium-3-yl]prop-2-enoate bromide

Systemtic Name: methyl (E)-3-[1-(2-phenylsulfanylethyl)pyridin-1-ium-3-yl]prop-2-enoate bromide Openeye Name: methyl (E)-3-[1-(2-phenylsulfanylethyl)pyridin-1-ium-3-yl]prop-2-enoate bromide CAS Name: (E)-3-[1-[2-(phenylthio)ethyl]-3-pyridin-1-iumyl]-2-propenoic acid methyl ester bromide IUPAC Name: methyl (E)-3-[1-(2-phenylsulfanylethyl)pyridin-1-ium-3-yl]prop-2-enoate bromide Traditional Name: (E)-3-[1-[2-(phenylthio)ethyl]pyridin-1-ium-3-yl]acrylic acid methyl ester bromide Formula: C17H18BrNO2S MolecularWeight: 380.29932

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C=CC1=C[N+](=CC=C1)CCSC2=CC=CC=C2.[Br-]

Isomeric SMILES

COC(=O)/C=C/C1=C[N+](=CC=C1)CCSC2=CC=CC=C2.[Br-]

InChI

InChI=1S/C17H18NO2S.BrH/c1-20-17(19)10-9-15-6-5-11-18(14-15)12-13-21-16-7-3-2-4-8-16;/h2-11,14H,12-13H2,1H3;1H/q+1;/p-1/b10-9+;