2-[3-(1,3-benzodioxol-5-yl)-1-phenyl-prop-2-ynylidene]-3,4-dihydro-1H-isoquinolin-2-ium; tris(fluoranyl)methanesulfonate

Systemtic Name: 2-[3-(1,3-benzodioxol-5-yl)-1-phenyl-prop-2-ynylidene]-3,4-dihydro-1H-isoquinolin-2-ium; tris(fluoranyl)methanesulfonate Openeye Name: 2-[3-(1,3-benzodioxol-5-yl)-1-phenyl-prop-2-ynylidene]-3,4-dihydro-1H-isoquinolin-2-ium; trifluoromethanesulfonate CAS Name: 2-[3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-ynylidene]-3,4-dihydro-1H-isoquinolin-2-ium; trifluoromethanesulfonate IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-ynylidene]-3,4-dihydro-1H-isoquinolin-2-ium; trifluoromethanesulfonate Traditional Name: 2-[3-(1,3-benzodioxol-5-yl)-1-phenyl-prop-2-ynylidene]-3,4-dihydro-1H-isoquinolin-2-ium triflate Formula: C26H20F3NO5S MolecularWeight: 515.50091

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](=C(C#CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4)CC5=CC=CC=C51.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C1C[N+](=C(C#CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4)CC5=CC=CC=C51.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C25H20NO2.CHF3O3S/c1-2-7-21(8-3-1)23(26-15-14-20-6-4-5-9-22(20)17-26)12-10-19-11-13-24-25(16-19)28-18-27-24;2-1(3,4)8(5,6)7/h1-9,11,13,16H,14-15,17-18H2;(H,5,6,7)/q+1;/p-1