2-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine

Systemtic Name: 2-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine Openeye Name: 2-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine CAS Name: 2-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-piperazin-4-iumyl]pyrimidine IUPAC Name: 2-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine Traditional Name: 2-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]pyrimidine Formula: C17H20N5O4+ MolecularWeight: 358.3718

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=NC=CC=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)C4=NC=CC=N4

InChI

InChI=1S/C17H19N5O4/c23-22(24)15-8-13(16-14(9-15)11-25-12-26-16)10-20-4-6-21(7-5-20)17-18-2-1-3-19-17/h1-3,8-9H,4-7,10-12H2/p+1