(4-nitrophenyl)-[4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: (4-nitrophenyl)-[4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: (4-nitrophenyl)-[4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: (4-nitrophenyl)-[4-(3-pyridin-1-iumylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: (4-nitrophenyl)-[4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: (4-nitrophenyl)-[4-(pyridin-1-ium-3-ylmethyl)piperazin-4-ium-1-yl]methanone Formula: C17H20N4O3+2 MolecularWeight: 328.3657

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H18N4O3/c22-17(15-3-5-16(6-4-15)21(23)24)20-10-8-19(9-11-20)13-14-2-1-7-18-12-14/h1-7,12H,8-11,13H2/p+2