1-(1,3-benzodioxol-5-ylmethyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-piperonyl-piperazin-4-ium Formula: C19H19F3N3O4+ MolecularWeight: 410.36707

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C19H18F3N3O4/c20-19(21,22)14-2-3-15(16(10-14)25(26)27)24-7-5-23(6-8-24)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10H,5-8,11-12H2/p+1