ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-methylsulfanyl-cyclohepta[c]pyrrol-2-ium-5-carboxylate iodide

Systemtic Name: ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-methylsulfanyl-cyclohepta[c]pyrrol-2-ium-5-carboxylate iodide Openeye Name: ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-methylsulfanyl-cyclohepta[c]pyrrol-2-ium-5-carboxylate iodide CAS Name: 2-(4-ethoxyphenyl)-1,3-dimethyl-6-(methylthio)-5-cyclohepta[c]pyrrol-2-iumcarboxylic acid ethyl ester iodide IUPAC Name: ethyl 2-(4-ethoxyphenyl)-1,3-dimethyl-6-methylsulfanylcyclohepta[c]pyrrol-2-ium-5-carboxylate iodide Traditional Name: 1,3-dimethyl-6-(methylthio)-2-p-phenetyl-cyclohepta[c]pyrrol-2-ium-5-carboxylic acid ethyl ester iodide Formula: C23H26INO3S MolecularWeight: 523.42691

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)[N+]2=C(C3=CC(=C(C=CC3=C2C)SC)C(=O)OCC)C.[I-]

Isomeric SMILES

CCOC1=CC=C(C=C1)[N+]2=C(C3=CC(=C(C=CC3=C2C)SC)C(=O)OCC)C.[I-]

InChI

InChI=1S/C23H26NO3S.HI/c1-6-26-18-10-8-17(9-11-18)24-15(3)19-12-13-22(28-5)21(23(25)27-7-2)14-20(19)16(24)4;/h8-14H,6-7H2,1-5H3;1H/q+1;/p-1