2-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazole

Systemtic Name: 2-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazole Openeye Name: 2-[[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazole CAS Name: 2-[[4-(8-nitro-5-isoquinolinyl)-1-piperazin-1-iumyl]methyl]-1,3-benzoxazole IUPAC Name: 2-[[4-(8-nitroisoquinolin-5-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazole Traditional Name: 2-[[4-(8-nitro-5-isoquinolyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazole Formula: C21H20N5O3+ MolecularWeight: 390.4152

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3O2)C4=C5C=CN=CC5=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3O2)C4=C5C=CN=CC5=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H19N5O3/c27-26(28)19-6-5-18(15-7-8-22-13-16(15)19)25-11-9-24(10-12-25)14-21-23-17-3-1-2-4-20(17)29-21/h1-8,13H,9-12,14H2/p+1