1-(3,5-dinitropyridin-1-ium-2-yl)-4-(phenylmethyl)piperazin-4-ium

Systemtic Name: 1-(3,5-dinitropyridin-1-ium-2-yl)-4-(phenylmethyl)piperazin-4-ium Openeye Name: 1-benzyl-4-(3,5-dinitropyridin-1-ium-2-yl)piperazin-1-ium CAS Name: 1-(3,5-dinitro-2-pyridin-1-iumyl)-4-(phenylmethyl)piperazin-4-ium IUPAC Name: 1-benzyl-4-(3,5-dinitropyridin-1-ium-2-yl)piperazin-1-ium Traditional Name: 1-benzyl-4-(3,5-dinitropyridin-1-ium-2-yl)piperazin-1-ium Formula: C16H19N5O4+2 MolecularWeight: 345.35316

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C=C(C=[NH+]3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C=C(C=[NH+]3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H17N5O4/c22-20(23)14-10-15(21(24)25)16(17-11-14)19-8-6-18(7-9-19)12-13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2/p+2