[1-methyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide

Systemtic Name: [1-methyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide Openeye Name: [1-methyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenyl-acetate bromide CAS Name: 2-cyclopentyl-2-hydroxy-2-phenylacetic acid [1-methyl-1-[3-[(1-methyl-2-imidazolyl)thio]propyl]-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [1-methyl-1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide Traditional Name: 2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid [1-methyl-1-[3-[(1-methylimidazol-2-yl)thio]propyl]pyrrolidin-1-ium-3-yl] ester bromide Formula: C25H36BrN3O3S MolecularWeight: 538.54064

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CN=C1SCCC[N+]2(CCC(C2)OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O)C.[Br-]

Isomeric SMILES

CN1C=CN=C1SCCC[N+]2(CCC(C2)OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O)C.[Br-]

InChI

InChI=1S/C25H36N3O3S.BrH/c1-27-15-14-26-24(27)32-18-8-16-28(2)17-13-22(19-28)31-23(29)25(30,21-11-6-7-12-21)20-9-4-3-5-10-20;/h3-5,9-10,14-15,21-22,30H,6-8,11-13,16-19H2,1-2H3;1H/q+1;/p-1