ethyl 2-isoquinolin-2-ium-2-ylbutanoate bromide

Systemtic Name: ethyl 2-isoquinolin-2-ium-2-ylbutanoate bromide Openeye Name: ethyl 2-isoquinolin-2-ium-2-ylbutanoate bromide CAS Name: 2-(2-isoquinolin-2-iumyl)butanoic acid ethyl ester bromide IUPAC Name: ethyl 2-isoquinolin-2-ium-2-ylbutanoate bromide Traditional Name: 2-isoquinolin-2-ium-2-ylbutyric acid ethyl ester bromide Formula: C15H18BrNO2 MolecularWeight: 324.21292

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OCC)[N+]1=CC2=CC=CC=C2C=C1.[Br-]

Isomeric SMILES

CCC(C(=O)OCC)[N+]1=CC2=CC=CC=C2C=C1.[Br-]

InChI

InChI=1S/C15H18NO2.BrH/c1-3-14(15(17)18-4-2)16-10-9-12-7-5-6-8-13(12)11-16;/h5-11,14H,3-4H2,1-2H3;1H/q+1;/p-1