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

Systemtic Name: 1-[5-chloranyl-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium Openeye Name: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(3-pyridylmethyl)piperazin-4-ium CAS Name: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(3-pyridinylmethyl)piperazin-4-ium IUPAC Name: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium Traditional Name: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-4-(3-pyridylmethyl)piperazin-4-ium Formula: C17H17ClF3N4O2+ MolecularWeight: 401.79069

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CN=CC=C2)C3=C(C=C(C(=C3)Cl)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CN=CC=C2)C3=C(C=C(C(=C3)Cl)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C17H16ClF3N4O2/c18-14-9-15(16(25(26)27)8-13(14)17(19,20)21)24-6-4-23(5-7-24)11-12-2-1-3-22-10-12/h1-3,8-10H,4-7,11H2/p+1