6-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol

Systemtic Name: 6-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Openeye Name: 6-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol CAS Name: 6-[[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]methyl]-1,3-benzodioxol-5-ol IUPAC Name: 6-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-ol Traditional Name: 6-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]sesamol Formula: C18H20F3N3O3+2 MolecularWeight: 383.36491

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2O)OCO3)C4=[NH+]C=C(C=C4)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2O)OCO3)C4=[NH+]C=C(C=C4)C(F)(F)F

InChI

InChI=1S/C18H18F3N3O3/c19-18(20,21)13-1-2-17(22-9-13)24-5-3-23(4-6-24)10-12-7-15-16(8-14(12)25)27-11-26-15/h1-2,7-9,25H,3-6,10-11H2/p+2