ethyl 2-[2-(phenylcarbonyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[2-(phenylcarbonyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-benzoyl-5-[(E)-cinnamyl]sulfanyl-4-pyridin-1-ium-1-yl-3-thienyl]acetate iodide CAS Name: 2-[2-benzoyl-5-[[(E)-3-phenylprop-2-enyl]thio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-benzoyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate iodide Traditional Name: 2-[2-benzoyl-5-[[(E)-cinnamyl]thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C29H26INO3S2 MolecularWeight: 627.55611

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC=CC3=CC=CC=C3)C(=O)C4=CC=CC=C4.[I-]

Isomeric SMILES

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

InChI

InChI=1S/C29H26NO3S2.HI/c1-2-33-25(31)21-24-26(30-18-10-5-11-19-30)29(34-20-12-15-22-13-6-3-7-14-22)35-28(24)27(32)23-16-8-4-9-17-23;/h3-19H,2,20-21H2,1H3;1H/q+1;/p-1/b15-12+;