ethyl 2-[2-(phenylcarbonyl)-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide

Systemtic Name: ethyl 2-[2-(phenylcarbonyl)-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide Openeye Name: ethyl 2-[2-benzoyl-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate bromide CAS Name: 2-[2-benzoyl-5-(1-phenylethylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[2-benzoyl-5-(1-phenylethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide Traditional Name: 2-[2-benzoyl-5-(1-phenylethylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester bromide Formula: C28H26BrNO3S2 MolecularWeight: 568.54494

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SC(C)C3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Br-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SC(C)C3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Br-]

InChI

InChI=1S/C28H26NO3S2.BrH/c1-3-32-24(30)19-23-25(29-17-11-6-12-18-29)28(33-20(2)21-13-7-4-8-14-21)34-27(23)26(31)22-15-9-5-10-16-22;/h4-18,20H,3,19H2,1-2H3;1H/q+1;/p-1