1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-ium

Systemtic Name: 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-ium Openeye Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-ium CAS Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-ium IUPAC Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-ium Traditional Name: 1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-ium Formula: C19H18BrF3N3O4+ MolecularWeight: 489.26313

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2Br)OCO3)C4=C(C=C(C=C4)[N+](=O)[O-])C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2Br)OCO3)C4=C(C=C(C=C4)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C19H17BrF3N3O4/c20-15-9-18-17(29-11-30-18)7-12(15)10-24-3-5-25(6-4-24)16-2-1-13(26(27)28)8-14(16)19(21,22)23/h1-2,7-9H,3-6,10-11H2/p+1