(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methylphenyl)-2-(3-oxidanylpropoxy)-2-phenyl-ethanoate bromide

Systemtic Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-methylphenyl)-2-(3-oxidanylpropoxy)-2-phenyl-ethanoate bromide Openeye Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-hydroxypropoxy)-2-phenyl-2-(p-tolyl)acetate bromide CAS Name: 2-(3-hydroxypropoxy)-2-(4-methylphenyl)-2-phenylacetic acid (1,1-dimethyl-3-pyrrolidin-1-iumyl) ester bromide IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(3-hydroxypropoxy)-2-(4-methylphenyl)-2-phenylacetate bromide Traditional Name: 2-(3-hydroxypropoxy)-2-phenyl-2-(p-tolyl)acetic acid (1,1-dimethylpyrrolidin-1-ium-3-yl) ester bromide Formula: C24H32BrNO4 MolecularWeight: 478.41918

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OC3CC[N+](C3)(C)C)OCCCO.[Br-]

Isomeric SMILES

CC1=CC=C(C=C1)C(C2=CC=CC=C2)(C(=O)OC3CC[N+](C3)(C)C)OCCCO.[Br-]

InChI

InChI=1S/C24H32NO4.BrH/c1-19-10-12-21(13-11-19)24(28-17-7-16-26,20-8-5-4-6-9-20)23(27)29-22-14-15-25(2,3)18-22;/h4-6,8-13,22,26H,7,14-18H2,1-3H3;1H/q+1;/p-1