[(3S)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-oxidanyl-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate bromide

Systemtic Name: [(3S)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-oxidanyl-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate bromide Openeye Name: [(3S)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-3-(2-thienyl)-2-(2-thienylmethyl)propanoate bromide CAS Name: 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoic acid [(3S)-1-methyl-1-(2-phenoxyethyl)-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [(3S)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-3-thiophen-2-yl-2-(thiophen-2-ylmethyl)propanoate bromide Traditional Name: 2-hydroxy-2-(2-thenyl)-3-(2-thienyl)propionic acid [(3S)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] ester bromide Formula: C25H30BrNO4S2 MolecularWeight: 552.544

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(CC2=CC=CS2)(CC3=CC=CS3)O)CCOC4=CC=CC=C4.[Br-]

Isomeric SMILES

C[N+]1(CC[C@@H](C1)OC(=O)C(CC2=CC=CS2)(CC3=CC=CS3)O)CCOC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C25H30NO4S2.BrH/c1-26(13-14-29-20-7-3-2-4-8-20)12-11-21(19-26)30-24(27)25(28,17-22-9-5-15-31-22)18-23-10-6-16-32-23;/h2-10,15-16,21,28H,11-14,17-19H2,1H3;1H/q+1;/p-1/t21-,26?;/m0./s1