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

Systemtic Name: 2-methyl-2-(phenylmethyl)-1,3-dihydroisoindol-2-ium-5,6-diol; methyl sulfate Openeye Name: 2-benzyl-2-methyl-isoindolin-2-ium-5,6-diol; methyl sulfate CAS Name: 2-methyl-2-(phenylmethyl)-1,3-dihydroisoindol-2-ium-5,6-diol; methyl sulfate IUPAC Name: 2-benzyl-2-methyl-1,3-dihydroisoindol-2-ium-5,6-diol; methyl sulfate Traditional Name: 2-benzyl-2-methyl-isoindolin-2-ium-5,6-diol; methyl sulfate Formula: C17H21NO6S MolecularWeight: 367.41674

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H17NO2.CH4O4S/c1-17(9-12-5-3-2-4-6-12)10-13-7-15(18)16(19)8-14(13)11-17;1-5-6(2,3)4/h2-8H,9-11H2,1H3,(H-,18,19);1H3,(H,2,3,4)