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

Systemtic Name: ethyl 2-[5-phenethylsulfanyl-2-(phenylcarbonyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide Openeye Name: ethyl 2-(2-benzoyl-5-phenethylsulfanyl-4-pyridin-1-ium-1-yl-3-thienyl)acetate bromide CAS Name: 2-[2-benzoyl-5-(phenethylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-(2-benzoyl-5-phenethylsulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl)acetate bromide Traditional Name: 2-[2-benzoyl-5-(phenethylthio)-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)SCCC3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Br-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCCC3=CC=CC=C3)C(=O)C4=CC=CC=C4.[Br-]

InChI

InChI=1S/C28H26NO3S2.BrH/c1-2-32-24(30)20-23-25(29-17-10-5-11-18-29)28(33-19-16-21-12-6-3-7-13-21)34-27(23)26(31)22-14-8-4-9-15-22;/h3-15,17-18H,2,16,19-20H2,1H3;1H/q+1;/p-1