ethyl 2-[2-(4-bromophenyl)carbonyl-5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate iodide Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-1-ium-1-yl-3-thienyl]acetate iodide CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(1-cyclohex-2-enylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester iodide IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate iodide Traditional Name: 2-[2-(4-bromobenzoyl)-5-(cyclohex-2-en-1-ylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester iodide Formula: C26H25BrINO3S2 MolecularWeight: 670.42007

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H25BrNO3S2.HI/c1-2-31-22(29)17-21-23(28-15-7-4-8-16-28)26(32-20-9-5-3-6-10-20)33-25(21)24(30)18-11-13-19(27)14-12-18;/h4-5,7-9,11-16,20H,2-3,6,10,17H2,1H3;1H/q+1;/p-1