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

Systemtic Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-oxidanylpropoxy)-2-phenyl-2-thiophen-2-yl-ethanoate bromide Openeye Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-hydroxypropoxy)-2-phenyl-2-(2-thienyl)acetate bromide CAS Name: 2-(3-hydroxypropoxy)-2-phenyl-2-thiophen-2-ylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester bromide IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-hydroxypropoxy)-2-phenyl-2-thiophen-2-ylacetate bromide Traditional Name: 2-(3-hydroxypropoxy)-2-phenyl-2-(2-thienyl)acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester bromide Formula: C21H28BrNO4S MolecularWeight: 470.42032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28NO4S.BrH/c1-22(2)12-11-18(16-22)26-20(24)21(25-14-7-13-23,19-10-6-15-27-19)17-8-4-3-5-9-17;/h3-6,8-10,15,18,23H,7,11-14,16H2,1-2H3;1H/q+1;/p-1