3-[4-[2-[dimethyl-(phenylmethyl)azaniumyl]ethyl]-2,6-bis(iodanyl)phenoxy]propyl-dimethyl-(phenylmethyl)azanium; tris(fluoranyl)methanesulfonate

Systemtic Name: 3-[4-[2-[dimethyl-(phenylmethyl)azaniumyl]ethyl]-2,6-bis(iodanyl)phenoxy]propyl-dimethyl-(phenylmethyl)azanium; tris(fluoranyl)methanesulfonate Openeye Name: benzyl-[3-[4-[2-[benzyl(dimethyl)ammonio]ethyl]-2,6-diiodo-phenoxy]propyl]-dimethyl-ammonium; trifluoromethanesulfonate CAS Name: 3-[4-[2-[dimethyl-(phenylmethyl)ammonio]ethyl]-2,6-diiodophenoxy]propyl-dimethyl-(phenylmethyl)ammonium; trifluoromethanesulfonate IUPAC Name: benzyl-[3-[4-[2-[benzyl(dimethyl)azaniumyl]ethyl]-2,6-diiodophenoxy]propyl]-dimethylazanium; trifluoromethanesulfonate Traditional Name: benzyl-[3-[4-[2-[benzyl(dimethyl)ammonio]ethyl]-2,6-diiodo-phenoxy]propyl]-dimethyl-ammonium ditriflate Formula: C31H38F6I2N2O7S2 MolecularWeight: 982.571979

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCCOC1=C(C=C(C=C1I)CC[N+](C)(C)CC2=CC=CC=C2)I)CC3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

C[N+](C)(CCCOC1=C(C=C(C=C1I)CC[N+](C)(C)CC2=CC=CC=C2)I)CC3=CC=CC=C3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C29H38I2N2O.2CHF3O3S/c1-32(2,22-24-12-7-5-8-13-24)17-11-19-34-29-27(30)20-26(21-28(29)31)16-18-33(3,4)23-25-14-9-6-10-15-25;2*2-1(3,4)8(5,6)7/h5-10,12-15,20-21H,11,16-19,22-23H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2