(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-oxidanylpropoxy)-2-phenyl-ethanoate bromide

Systemtic Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-oxidanylpropoxy)-2-phenyl-ethanoate bromide Openeye Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(2-furyl)-2-(3-hydroxypropoxy)-2-phenyl-acetate bromide CAS Name: 2-(2-furanyl)-2-(3-hydroxypropoxy)-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester bromide IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(furan-2-yl)-2-(3-hydroxypropoxy)-2-phenylacetate bromide Traditional Name: 2-(2-furyl)-2-(3-hydroxypropoxy)-2-phenyl-acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester bromide Formula: C21H28BrNO5 MolecularWeight: 454.35472

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CO3)OCCCO)C.[Br-]

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CO3)OCCCO)C.[Br-]

InChI

InChI=1S/C21H28NO5.BrH/c1-22(2)12-11-18(16-22)27-20(24)21(26-15-7-13-23,19-10-6-14-25-19)17-8-4-3-5-9-17;/h3-6,8-10,14,18,23H,7,11-13,15-16H2,1-2H3;1H/q+1;/p-1