ethyl 2-[2-(4-bromophenyl)carbonyl-5-but-2-ynylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-but-2-ynylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-but-2-ynylsulfanyl-4-pyridin-1-ium-1-yl-3-thienyl]acetate iodide CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(but-2-ynylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-but-2-ynylsulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate iodide Traditional Name: 2-[2-(4-bromobenzoyl)-5-(but-2-ynylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C24H21BrINO3S2 MolecularWeight: 642.36691

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H21BrNO3S2.HI/c1-3-5-15-30-24-21(26-13-7-6-8-14-26)19(16-20(27)29-4-2)23(31-24)22(28)17-9-11-18(25)12-10-17;/h6-14H,4,15-16H2,1-2H3;1H/q+1;/p-1