4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-methoxy-2-(trifluoromethyl)quinazoline

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-methoxy-2-(trifluoromethyl)quinazoline Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-methoxy-2-(trifluoromethyl)quinazoline CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-7-methoxy-2-(trifluoromethyl)quinazoline IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-methoxy-2-(trifluoromethyl)quinazoline Traditional Name: 7-methoxy-4-(4-piperonylpiperazin-4-ium-1-yl)-2-(trifluoromethyl)quinazoline Formula: C22H22F3N4O3+ MolecularWeight: 447.43029

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=NC(=N2)C(F)(F)F)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC1=CC2=C(C=C1)C(=NC(=N2)C(F)(F)F)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H21F3N4O3/c1-30-15-3-4-16-17(11-15)26-21(22(23,24)25)27-20(16)29-8-6-28(7-9-29)12-14-2-5-18-19(10-14)32-13-31-18/h2-5,10-11H,6-9,12-13H2,1H3/p+1