ethyl 2-[5-but-2-ynylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)-2-(phenylcarbonyl)thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[5-but-2-ynylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)-2-(phenylcarbonyl)thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-benzoyl-5-but-2-ynylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate iodide CAS Name: 2-[2-benzoyl-5-(but-2-ynylthio)-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-benzoyl-5-but-2-ynylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate iodide Traditional Name: 2-[2-benzoyl-5-(but-2-ynylthio)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester iodide Formula: C25H24INO3S2 MolecularWeight: 577.49743

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H24NO3S2.HI/c1-4-6-16-30-25-22(26-14-12-18(3)13-15-26)20(17-21(27)29-5-2)24(31-25)23(28)19-10-8-7-9-11-19;/h7-15H,5,16-17H2,1-3H3;1H/q+1;/p-1