2-[(4-methoxyphenyl)methyl]-5-nitro-isoquinolin-2-ium bromide

Systemtic Name: 2-[(4-methoxyphenyl)methyl]-5-nitro-isoquinolin-2-ium bromide Openeye Name: 2-[(4-methoxyphenyl)methyl]-5-nitro-isoquinolin-2-ium bromide CAS Name: 2-[(4-methoxyphenyl)methyl]-5-nitroisoquinolin-2-ium bromide IUPAC Name: 2-[(4-methoxyphenyl)methyl]-5-nitroisoquinolin-2-ium bromide Traditional Name: 5-nitro-2-p-anisyl-isoquinolin-2-ium bromide Formula: C17H15BrN2O3 MolecularWeight: 375.2166

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[N+]2=CC3=C(C=C2)C(=CC=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

COC1=CC=C(C=C1)C[N+]2=CC3=C(C=C2)C(=CC=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C17H15N2O3.BrH/c1-22-15-7-5-13(6-8-15)11-18-10-9-16-14(12-18)3-2-4-17(16)19(20)21;/h2-10,12H,11H2,1H3;1H/q+1;/p-1