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

Systemtic Name: ethyl 2-[2-(4-bromophenyl)carbonyl-5-(naphthalen-2-ylmethylsulfanyl)-4-pyridin-1-ium-1-yl-thiophen-3-yl]ethanoate Openeye Name: ethyl 2-[2-(4-bromobenzoyl)-5-(2-naphthylmethylsulfanyl)-4-pyridin-1-ium-1-yl-3-thienyl]acetate CAS Name: 2-[2-[(4-bromophenyl)-oxomethyl]-5-(2-naphthalenylmethylthio)-4-(1-pyridin-1-iumyl)-3-thiophenyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[2-(4-bromobenzoyl)-5-(naphthalen-2-ylmethylsulfanyl)-4-pyridin-1-ium-1-ylthiophen-3-yl]acetate Traditional Name: 2-[2-(4-bromobenzoyl)-5-(2-naphthylmethylthio)-4-pyridin-1-ium-1-yl-3-thienyl]acetic acid ethyl ester Formula: C31H25BrNO3S2+ MolecularWeight: 603.5691

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC4=CC=CC=C4C=C3)C(=O)C5=CC=C(C=C5)Br

Isomeric SMILES

CCOC(=O)CC1=C(SC(=C1[N+]2=CC=CC=C2)SCC3=CC4=CC=CC=C4C=C3)C(=O)C5=CC=C(C=C5)Br

InChI

InChI=1S/C31H25BrNO3S2/c1-2-36-27(34)19-26-28(33-16-6-3-7-17-33)31(38-30(26)29(35)23-12-14-25(32)15-13-23)37-20-21-10-11-22-8-4-5-9-24(22)18-21/h3-18H,2,19-20H2,1H3/q+1