2,4-dimethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfanium

Systemtic Name: 2,4-dimethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfanium Openeye Name: 2,4-dimethylbenzenesulfonate; tris[3-(4-pyridylmethoxy)phenyl]sulfonium CAS Name: 2,4-dimethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfonium IUPAC Name: 2,4-dimethylbenzenesulfonate; tris[3-(pyridin-4-ylmethoxy)phenyl]sulfanium Traditional Name: 2,4-dimethylbesylate; tris[3-(4-pyridylmethoxy)phenyl]sulfonium Formula: C44H39N3O6S2 MolecularWeight: 769.92696

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.C1=CC(=CC(=C1)[S+](C2=CC=CC(=C2)OCC3=CC=NC=C3)C4=CC=CC(=C4)OCC5=CC=NC=C5)OCC6=CC=NC=C6

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)[O-])C.C1=CC(=CC(=C1)[S+](C2=CC=CC(=C2)OCC3=CC=NC=C3)C4=CC=CC(=C4)OCC5=CC=NC=C5)OCC6=CC=NC=C6

InChI

InChI=1S/C36H30N3O3S.C8H10O3S/c1-4-31(40-25-28-10-16-37-17-11-28)22-34(7-1)43(35-8-2-5-32(23-35)41-26-29-12-18-38-19-13-29)36-9-3-6-33(24-36)42-27-30-14-20-39-21-15-30;1-6-3-4-8(7(2)5-6)12(9,10)11/h1-24H,25-27H2;3-5H,1-2H3,(H,9,10,11)/q+1;/p-1