methyl 2-isoquinolin-2-ium-1-ylethanoate bromide

Systemtic Name: methyl 2-isoquinolin-2-ium-1-ylethanoate bromide Openeye Name: methyl 2-isoquinolin-2-ium-1-ylacetate bromide CAS Name: 2-(1-isoquinolin-2-iumyl)acetic acid methyl ester bromide IUPAC Name: methyl 2-isoquinolin-2-ium-1-ylacetate bromide Traditional Name: 2-isoquinolin-2-ium-1-ylacetic acid methyl ester bromide Formula: C12H12BrNO2 MolecularWeight: 282.13318

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=[NH+]C=CC2=CC=CC=C21.[Br-]

Isomeric SMILES

COC(=O)CC1=[NH+]C=CC2=CC=CC=C21.[Br-]

InChI

InChI=1S/C12H11NO2.BrH/c1-15-12(14)8-11-10-5-3-2-4-9(10)6-7-13-11;/h2-7H,8H2,1H3;1H