N-(3-bromophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(3-bromophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(3-bromophenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-(3-bromophenyl)-2-[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(3-bromophenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-(3-bromophenyl)-2-[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]acetamide Formula: C21H21BrN5O3+ MolecularWeight: 471.32714

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NC2=CC(=CC=C2)Br)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NC2=CC(=CC=C2)Br)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H20BrN5O3/c22-15-2-1-3-16(12-15)24-21(28)14-25-8-10-26(11-9-25)19-4-5-20(27(29)30)18-13-23-7-6-17(18)19/h1-7,12-13H,8-11,14H2,(H,24,28)/p+1