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

Systemtic Name: 2-[[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole Openeye Name: 2-[[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole CAS Name: 2-[[4-(3-nitro-2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1,3-benzothiazole IUPAC Name: 2-[[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole Traditional Name: 2-[[4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole Formula: C17H19N5O2S+2 MolecularWeight: 357.43006

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=C(C=CC=[NH+]4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=C(C=CC=[NH+]4)[N+](=O)[O-]

InChI

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