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

Systemtic Name: 1-(6-chloranyl-2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate Openeye Name: 1-(6-chloro-2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate CAS Name: 1-[6-chloro-2-(methylthio)-3,4-dihydroquinolin-1-ium-1-yl]-3-pentanone; methyl sulfate IUPAC Name: 1-(6-chloro-2-methylsulfanyl-3,4-dihydroquinolin-1-ium-1-yl)pentan-3-one; methyl sulfate Traditional Name: 1-[6-chloro-2-(methylthio)-3,4-dihydroquinolin-1-ium-1-yl]pentan-3-one; methyl sulfate Formula: C16H22ClNO5S2 MolecularWeight: 407.93258

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H19ClNOS.CH4O4S/c1-3-13(18)8-9-17-14-6-5-12(16)10-11(14)4-7-15(17)19-2;1-5-6(2,3)4/h5-6,10H,3-4,7-9H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1