[5-(2-methylpropyl)-3-methylsulfanyl-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]methyl methanesulfonate

Systemtic Name: [5-(2-methylpropyl)-3-methylsulfanyl-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]methyl methanesulfonate Openeye Name: (6-benzyloxy-5-isobutyl-3-methylsulfanyl-4-oxido-pyrazin-4-ium-2-yl)methyl methanesulfonate CAS Name: methanesulfonic acid [5-(2-methylpropyl)-3-(methylthio)-4-oxido-6-phenylmethoxy-2-pyrazin-4-iumyl]methyl ester IUPAC Name: [5-(2-methylpropyl)-3-methylsulfanyl-4-oxido-6-phenylmethoxypyrazin-4-ium-2-yl]methyl methanesulfonate Traditional Name: methanesulfonic acid [6-benzoxy-5-isobutyl-3-(methylthio)-4-oxido-pyrazin-4-ium-2-yl]methyl ester Formula: C18H24N2O5S2 MolecularWeight: 412.52356

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=[N+](C(=C(N=C1OCC2=CC=CC=C2)COS(=O)(=O)C)SC)[O-]

Isomeric SMILES

CC(C)CC1=[N+](C(=C(N=C1OCC2=CC=CC=C2)COS(=O)(=O)C)SC)[O-]

InChI

InChI=1S/C18H24N2O5S2/c1-13(2)10-16-17(24-11-14-8-6-5-7-9-14)19-15(12-25-27(4,22)23)18(26-3)20(16)21/h5-9,13H,10-12H2,1-4H3