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

Systemtic Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-oxidanylpropoxy)-2-phenyl-2-(1H-pyrrol-2-yl)ethanoate bromide Openeye Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-hydroxypropoxy)-2-phenyl-2-(1H-pyrrol-2-yl)acetate bromide CAS Name: 2-(3-hydroxypropoxy)-2-phenyl-2-(1H-pyrrol-2-yl)acetic 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-(1H-pyrrol-2-yl)acetate bromide Traditional Name: 2-(3-hydroxypropoxy)-2-phenyl-2-(1H-pyrrol-2-yl)acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester bromide Formula: C21H29BrN2O4 MolecularWeight: 453.36996

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CN3)OCCCO)C.[Br-]

Isomeric SMILES

C[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CN3)OCCCO)C.[Br-]

InChI

InChI=1S/C21H29N2O4.BrH/c1-23(2)13-11-18(16-23)27-20(25)21(26-15-7-14-24,19-10-6-12-22-19)17-8-4-3-5-9-17;/h3-6,8-10,12,18,22,24H,7,11,13-16H2,1-2H3;1H/q+1;/p-1