ethyl 2-[5-cyclohex-2-en-1-ylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)-2-(phenylcarbonyl)thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[5-cyclohex-2-en-1-ylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)-2-(phenylcarbonyl)thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-benzoyl-5-cyclohex-2-en-1-ylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetate iodide CAS Name: 2-[2-benzoyl-5-(1-cyclohex-2-enylthio)-4-(4-methyl-1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-benzoyl-5-cyclohex-2-en-1-ylsulfanyl-4-(4-methylpyridin-1-ium-1-yl)thiophen-3-yl]acetate iodide Traditional Name: 2-[2-benzoyl-5-(cyclohex-2-en-1-ylthio)-4-(4-methylpyridin-1-ium-1-yl)-3-thienyl]acetic acid ethyl ester iodide Formula: C27H28INO3S2 MolecularWeight: 605.55059

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SC3CCCC=C3)C(=O)C4=CC=CC=C4.[I-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=C(C=C2)C)SC3CCCC=C3)C(=O)C4=CC=CC=C4.[I-]

InChI

InChI=1S/C27H28NO3S2.HI/c1-3-31-23(29)18-22-24(28-16-14-19(2)15-17-28)27(32-21-12-8-5-9-13-21)33-26(22)25(30)20-10-6-4-7-11-20;/h4,6-8,10-12,14-17,21H,3,5,9,13,18H2,1-2H3;1H/q+1;/p-1