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

Systemtic Name: 2-[(4-bromophenyl)methyl]-5-nitro-isoquinolin-2-ium bromide Openeye Name: 2-[(4-bromophenyl)methyl]-5-nitro-isoquinolin-2-ium bromide CAS Name: 2-[(4-bromophenyl)methyl]-5-nitroisoquinolin-2-ium bromide IUPAC Name: 2-[(4-bromophenyl)methyl]-5-nitroisoquinolin-2-ium bromide Traditional Name: 2-(4-bromobenzyl)-5-nitro-isoquinolin-2-ium bromide Formula: C16H12Br2N2O2 MolecularWeight: 424.08668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C[N+](=C2)CC3=CC=C(C=C3)Br)C(=C1)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC2=C(C=C[N+](=C2)CC3=CC=C(C=C3)Br)C(=C1)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C16H12BrN2O2.BrH/c17-14-6-4-12(5-7-14)10-18-9-8-15-13(11-18)2-1-3-16(15)19(20)21;/h1-9,11H,10H2;1H/q+1;/p-1