ethyl 2-[2-(4-chlorophenyl)carbonyl-5-(3-methylbut-2-enylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[2-(4-chlorophenyl)carbonyl-5-(3-methylbut-2-enylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-(4-chlorobenzoyl)-5-(3-methylbut-2-enylsulfanyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate iodide CAS Name: 2-[2-[(4-chlorophenyl)-oxomethyl]-5-(3-methylbut-2-enylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-(4-chlorobenzoyl)-5-(3-methylbut-2-enylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate iodide Traditional Name: 2-[2-(4-chlorobenzoyl)-5-(3-methylbut-2-enylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C25H25ClINO3S2 MolecularWeight: 613.95837

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC=C(C)C)C(=O)C3=CC=C(C=C3)Cl.[I-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC=C(C)C)C(=O)C3=CC=C(C=C3)Cl.[I-]

InChI

InChI=1S/C25H25ClNO3S2.HI/c1-4-30-21(28)16-20-22(27-13-6-5-7-14-27)25(31-15-12-17(2)3)32-24(20)23(29)18-8-10-19(26)11-9-18;/h5-14H,4,15-16H2,1-3H3;1H/q+1;/p-1