ethyl 2-[2-(4-bromophenyl)carbonyl-5-(3-methylbut-2-enylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-(3-methylbut-2-enylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-(3-methylbut-2-enylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(3-methylbut-2-enylthio)-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-(3-methylbut-2-enylsulfanyl)-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-(3-methylbut-2-enylthio)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester Formula: C26H27BrNO3S2+ MolecularWeight: 545.53148

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H27BrNO3S2/c1-5-31-22(29)16-21-23(28-13-10-18(4)11-14-28)26(32-15-12-17(2)3)33-25(21)24(30)19-6-8-20(27)9-7-19/h6-14H,5,15-16H2,1-4H3/q+1