1-(2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate

Systemtic Name: 1-(2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate Openeye Name: 1-(2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate CAS Name: methyl sulfate; 1-[2-(methylthio)-3,4-dihydroquinolin-1-ium-1-yl]-3-pentanone IUPAC Name: 1-(2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate Traditional Name: methyl sulfate; 1-[2-(methylthio)-3,4-dihydroquinolin-1-ium-1-yl]pentan-3-one Formula: C16H23NO5S2 MolecularWeight: 373.48752

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CC[N+]1=C(CCC2=CC=CC=C21)SC.COS(=O)(=O)[O-]

Isomeric SMILES

CCC(=O)CC[N+]1=C(CCC2=CC=CC=C21)SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C15H20NOS.CH4O4S/c1-3-13(17)10-11-16-14-7-5-4-6-12(14)8-9-15(16)18-2;1-5-6(2,3)4/h4-7H,3,8-11H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1