methyl 4-[[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl]thio]methyl]benzoic acid methyl ester Formula: C26H26NO4S+ MolecularWeight: 448.55394

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CS[N+]2(CCCC2=O)CC3=CC=C(C=C3)OC4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CS[N+]2(CCCC2=O)CC3=CC=C(C=C3)OC4=CC=CC=C4

InChI

InChI=1S/C26H26NO4S/c1-30-26(29)22-13-9-21(10-14-22)19-32-27(17-5-8-25(27)28)18-20-11-15-24(16-12-20)31-23-6-3-2-4-7-23/h2-4,6-7,9-16H,5,8,17-19H2,1H3/q+1