[(1S,3S)-1-methyl-1-(2-octoxy-2-oxidanylidene-ethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide

Systemtic Name: [(1S,3S)-1-methyl-1-(2-octoxy-2-oxidanylidene-ethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide Openeye Name: [(1S,3S)-1-methyl-1-(2-octoxy-2-oxo-ethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenyl-acetate bromide CAS Name: (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid [(1S,3S)-1-methyl-1-(2-octoxy-2-oxoethyl)-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [(1S,3S)-1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide Traditional Name: (2R)-2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid [(1S,3S)-1-(2-keto-2-octoxy-ethyl)-1-methyl-pyrrolidin-1-ium-3-yl] ester bromide Formula: C28H44BrNO5 MolecularWeight: 554.55666

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]

Isomeric SMILES

CCCCCCCCOC(=O)C[N@+]1(CC[C@@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]

InChI

InChI=1S/C28H44NO5.BrH/c1-3-4-5-6-7-13-20-33-26(30)22-29(2)19-18-25(21-29)34-27(31)28(32,24-16-11-12-17-24)23-14-9-8-10-15-23;/h8-10,14-15,24-25,32H,3-7,11-13,16-22H2,1-2H3;1H/q+1;/p-1/t25-,28-,29-;/m0./s1