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

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(trifluoromethyl)quinazoline Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(trifluoromethyl)quinazoline CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-(trifluoromethyl)quinazoline IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(trifluoromethyl)quinazoline Traditional Name: 4-(4-piperonylpiperazin-4-ium-1-yl)-2-(trifluoromethyl)quinazoline Formula: C21H20F3N4O2+ MolecularWeight: 417.40431

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC5=CC=CC=C54)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=NC(=NC5=CC=CC=C54)C(F)(F)F

InChI

InChI=1S/C21H19F3N4O2/c22-21(23,24)20-25-16-4-2-1-3-15(16)19(26-20)28-9-7-27(8-10-28)12-14-5-6-17-18(11-14)30-13-29-17/h1-6,11H,7-10,12-13H2/p+1