1-(6-methyl-2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate

Systemtic Name: 1-(6-methyl-2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate Openeye Name: 1-(6-methyl-2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate CAS Name: 1-[6-methyl-2-(methylthio)-3,4-dihydroquinolin-1-ium-1-yl]-3-pentanone; methyl sulfate IUPAC Name: 1-(6-methyl-2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate Traditional Name: 1-[6-methyl-2-(methylthio)-3,4-dihydroquinolin-1-ium-1-yl]pentan-3-one; methyl sulfate Formula: C17H25NO5S2 MolecularWeight: 387.5141

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CC[N+]1=C(CCC2=C1C=CC(=C2)C)SC.COS(=O)(=O)[O-]

Isomeric SMILES

CCC(=O)CC[N+]1=C(CCC2=C1C=CC(=C2)C)SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C16H22NOS.CH4O4S/c1-4-14(18)9-10-17-15-7-5-12(2)11-13(15)6-8-16(17)19-3;1-5-6(2,3)4/h5,7,11H,4,6,8-10H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1