2-[[4-(6-nitropyridin-3-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole

Systemtic Name: 2-[[4-(6-nitropyridin-3-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole Openeye Name: 2-[[4-(6-nitro-3-pyridyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole CAS Name: 2-[[4-(6-nitro-3-pyridinyl)-1-piperazin-1-iumyl]methyl]-1,3-benzothiazole IUPAC Name: 2-[[4-(6-nitropyridin-3-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole Traditional Name: 2-[[4-(6-nitro-3-pyridyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole Formula: C17H18N5O2S+ MolecularWeight: 356.42212

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=CN=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=CN=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C17H17N5O2S/c23-22(24)16-6-5-13(11-18-16)21-9-7-20(8-10-21)12-17-19-14-3-1-2-4-15(14)25-17/h1-6,11H,7-10,12H2/p+1