5,6-dimethoxy-2-methyl-2-(phenylmethyl)-1,3-dihydroisoindol-2-ium sulfate

Systemtic Name: 5,6-dimethoxy-2-methyl-2-(phenylmethyl)-1,3-dihydroisoindol-2-ium sulfate Openeye Name: 2-benzyl-5,6-dimethoxy-2-methyl-isoindolin-2-ium sulfate CAS Name: 5,6-dimethoxy-2-methyl-2-(phenylmethyl)-1,3-dihydroisoindol-2-ium sulfate IUPAC Name: 2-benzyl-5,6-dimethoxy-2-methyl-1,3-dihydroisoindol-2-ium sulfate Traditional Name: 2-benzyl-5,6-dimethoxy-2-methyl-isoindolin-2-ium sulfate Formula: C36H44N2O8S MolecularWeight: 664.80816

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CC2=CC(=C(C=C2C1)OC)OC)CC3=CC=CC=C3.C[N+]1(CC2=CC(=C(C=C2C1)OC)OC)CC3=CC=CC=C3.[O-]S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1(CC2=CC(=C(C=C2C1)OC)OC)CC3=CC=CC=C3.C[N+]1(CC2=CC(=C(C=C2C1)OC)OC)CC3=CC=CC=C3.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C18H22NO2.H2O4S/c2*1-19(11-14-7-5-4-6-8-14)12-15-9-17(20-2)18(21-3)10-16(15)13-19;1-5(2,3)4/h2*4-10H,11-13H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2