3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-one

Systemtic Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-one Openeye Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-one CAS Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]-1-piperazin-1-iumyl]methyl]-4-quinazolinone IUPAC Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-one Traditional Name: 3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]quinazolin-4-one Formula: C20H19F3N5O3+ MolecularWeight: 434.39177

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C=NC3=CC=CC=C3C2=O)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CN2C=NC3=CC=CC=C3C2=O)C4=C(C=C(C=C4)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H18F3N5O3/c21-20(22,23)14-5-6-17(18(11-14)28(30)31)26-9-7-25(8-10-26)13-27-12-24-16-4-2-1-3-15(16)19(27)29/h1-6,11-12H,7-10,13H2/p+1