ethyl 2-[5-(anthracen-9-ylmethylsulfanyl)-2-(4-bromophenyl)carbonyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[5-(anthracen-9-ylmethylsulfanyl)-2-(4-bromophenyl)carbonyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[5-(9-anthrylmethylsulfanyl)-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate iodide CAS Name: 2-[5-(9-anthracenylmethylthio)-2-[(4-bromophenyl)-oxomethyl]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[5-(anthracen-9-ylmethylsulfanyl)-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate iodide Traditional Name: 2-[5-(9-anthrylmethylthio)-2-(4-bromobenzoyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C35H27BrINO3S2 MolecularWeight: 780.53225

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=C4C=CC=CC4=CC5=CC=CC=C53)C(=O)C6=CC=C(C=C6)Br.[I-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=C4C=CC=CC4=CC5=CC=CC=C53)C(=O)C6=CC=C(C=C6)Br.[I-]

InChI

InChI=1S/C35H27BrNO3S2.HI/c1-2-40-31(38)21-29-32(37-18-8-3-9-19-37)35(42-34(29)33(39)23-14-16-26(36)17-15-23)41-22-30-27-12-6-4-10-24(27)20-25-11-5-7-13-28(25)30;/h3-20H,2,21-22H2,1H3;1H/q+1;/p-1