4-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]benzamide

Systemtic Name: 4-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]benzamide Openeye Name: 4-[[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]methyl]benzamide CAS Name: 4-[[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]methyl]benzamide IUPAC Name: 4-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]benzamide Traditional Name: 4-[[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]methyl]benzamide Formula: C21H22N5O3+ MolecularWeight: 392.43108

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C(=O)N)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C(=O)N)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O3/c22-21(27)16-3-1-15(2-4-16)14-24-9-11-25(12-10-24)19-5-6-20(26(28)29)18-13-23-8-7-17(18)19/h1-8,13H,9-12,14H2,(H2,22,27)/p+1