methyl sulfate; phenyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate

Systemtic Name: methyl sulfate; phenyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate Openeye Name: methyl sulfate; phenyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate CAS Name: 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylic acid phenyl ester; methyl sulfate IUPAC Name: methyl sulfate; phenyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylate Traditional Name: 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carboxylic acid phenyl ester; methyl sulfate Formula: C18H19NO6S MolecularWeight: 377.41156

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(C2=CC=CC=C2CC1)C(=O)OC3=CC=CC=C3.COS(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=C(C2=CC=CC=C2CC1)C(=O)OC3=CC=CC=C3.COS(=O)(=O)[O-]

InChI

InChI=1S/C17H16NO2.CH4O4S/c1-18-12-11-13-7-5-6-10-15(13)16(18)17(19)20-14-8-3-2-4-9-14;1-5-6(2,3)4/h2-10H,11-12H2,1H3;1H3,(H,2,3,4)/q+1;/p-1