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

Systemtic Name: 1-[4-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone Openeye Name: 1-[4-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone CAS Name: 1-[4-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-1-piperazin-4-iumyl]phenyl]ethanone IUPAC Name: 1-[4-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone Traditional Name: 1-[4-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone Formula: C21H24N3O5+ MolecularWeight: 398.43236

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)CC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C21H23N3O5/c1-15(25)16-2-4-19(5-3-16)23-8-6-22(7-9-23)12-17-10-20(24(26)27)11-18-13-28-14-29-21(17)18/h2-5,10-11H,6-9,12-14H2,1H3/p+1