2-(1,2-dimethylpyrrolidin-1-ium-1-yl)ethyl 5-methyl-2-oxidanyl-2-phenyl-hexanoate bromide

Systemtic Name: 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)ethyl 5-methyl-2-oxidanyl-2-phenyl-hexanoate bromide Openeye Name: 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)ethyl 2-hydroxy-5-methyl-2-phenyl-hexanoate bromide CAS Name: 2-hydroxy-5-methyl-2-phenylhexanoic acid 2-(1,2-dimethyl-1-pyrrolidin-1-iumyl)ethyl ester bromide IUPAC Name: 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)ethyl 2-hydroxy-5-methyl-2-phenylhexanoate bromide Traditional Name: 2-hydroxy-5-methyl-2-phenyl-hexanoic acid 2-(1,2-dimethylpyrrolidin-1-ium-1-yl)ethyl ester bromide Formula: C21H34BrNO3 MolecularWeight: 428.40356

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[N+]1(C)CCOC(=O)C(CCC(C)C)(C2=CC=CC=C2)O.[Br-]

Isomeric SMILES

CC1CCC[N+]1(C)CCOC(=O)C(CCC(C)C)(C2=CC=CC=C2)O.[Br-]

InChI

InChI=1S/C21H34NO3.BrH/c1-17(2)12-13-21(24,19-10-6-5-7-11-19)20(23)25-16-15-22(4)14-8-9-18(22)3;/h5-7,10-11,17-18,24H,8-9,12-16H2,1-4H3;1H/q+1;/p-1