[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate bromide

Systemtic Name: [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate bromide Openeye Name: [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate bromide CAS Name: 2-hydroxy-2,2-dithiophen-2-ylacetic acid [1-methyl-1-(3-phenoxypropyl)-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide Traditional Name: 2-hydroxy-2,2-bis(2-thienyl)acetic acid [1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] ester bromide Formula: C24H28BrNO4S2 MolecularWeight: 538.51742

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCOC4=CC=CC=C4.[Br-]

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CS2)(C3=CC=CS3)O)CCCOC4=CC=CC=C4.[Br-]

InChI

InChI=1S/C24H28NO4S2.BrH/c1-25(13-7-15-28-19-8-3-2-4-9-19)14-12-20(18-25)29-23(26)24(27,21-10-5-16-30-21)22-11-6-17-31-22;/h2-6,8-11,16-17,20,27H,7,12-15,18H2,1H3;1H/q+1;/p-1