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

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[5-chloranyl-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium Traditional Name: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-piperonyl-piperazin-4-ium Formula: C19H18ClF3N3O4+ MolecularWeight: 444.81213

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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)Cl)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C19H17ClF3N3O4/c20-14-9-15(16(26(27)28)8-13(14)19(21,22)23)25-5-3-24(4-6-25)10-12-1-2-17-18(7-12)30-11-29-17/h1-2,7-9H,3-6,10-11H2/p+1