ethyl 2-[5-[(4-bromophenyl)methylsulfanyl]-2-(phenylcarbonyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide

Systemtic Name: ethyl 2-[5-[(4-bromophenyl)methylsulfanyl]-2-(phenylcarbonyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate bromide Openeye Name: ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-pyridin-1-ium-1-yl-3-thienyl]acetate bromide CAS Name: 2-[2-benzoyl-5-[(4-bromophenyl)methylthio]-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[2-benzoyl-5-[(4-bromophenyl)methylsulfanyl]-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate bromide Traditional Name: 2-[2-benzoyl-5-[(4-bromobenzyl)thio]-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester bromide Formula: C27H23Br2NO3S2 MolecularWeight: 633.41442

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=C(C=C3)Br)C(=O)C4=CC=CC=C4.[Br-]

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC=C(C=C3)Br)C(=O)C4=CC=CC=C4.[Br-]

InChI

InChI=1S/C27H23BrNO3S2.BrH/c1-2-32-23(30)17-22-24(29-15-7-4-8-16-29)27(33-18-19-11-13-21(28)14-12-19)34-26(22)25(31)20-9-5-3-6-10-20;/h3-16H,2,17-18H2,1H3;1H/q+1;/p-1