[1-methyl-1-[3-(2,4,6-trimethylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide

Systemtic Name: [1-methyl-1-[3-(2,4,6-trimethylphenoxy)propyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide Openeye Name: [1-methyl-1-[3-(2,4,6-trimethylphenoxy)propyl]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-(2,4,6-trimethylphenoxy)propyl]-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [1-methyl-1-[3-(2,4,6-trimethylphenoxy)propyl]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-(2,4,6-trimethylphenoxy)propyl]pyrrolidin-1-ium-3-yl] ester bromide Formula: C30H42BrNO4 MolecularWeight: 560.56278

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)OCCC[N+]2(CCC(C2)OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O)C)C.[Br-]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)OCCC[N+]2(CCC(C2)OC(=O)C(C3CCCC3)(C4=CC=CC=C4)O)C)C.[Br-]

InChI

InChI=1S/C30H42NO4.BrH/c1-22-19-23(2)28(24(3)20-22)34-18-10-16-31(4)17-15-27(21-31)35-29(32)30(33,26-13-8-9-14-26)25-11-6-5-7-12-25;/h5-7,11-12,19-20,26-27,33H,8-10,13-18,21H2,1-4H3;1H/q+1;/p-1