S-ethyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carbothioate; methyl sulfate

Systemtic Name: S-ethyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carbothioate; methyl sulfate Openeye Name: S-ethyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carbothioate; methyl sulfate CAS Name: 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carbothioic acid S-ethyl ester; methyl sulfate IUPAC Name: S-ethyl 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carbothioate; methyl sulfate Traditional Name: 2-methyl-3,4-dihydroisoquinolin-2-ium-1-carbothioic acid S-ethyl ester; methyl sulfate Formula: C14H19NO5S2 MolecularWeight: 345.43436

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(=O)C1=[N+](CCC2=CC=CC=C21)C.COS(=O)(=O)[O-]

Isomeric SMILES

CCSC(=O)C1=[N+](CCC2=CC=CC=C21)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C13H16NOS.CH4O4S/c1-3-16-13(15)12-11-7-5-4-6-10(11)8-9-14(12)2;1-5-6(2,3)4/h4-7H,3,8-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1