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

Systemtic Name: [3-bromanyl-5-(2-methylpropyl)-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]methyl methanesulfonate Openeye Name: (6-benzyloxy-3-bromo-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)methyl methanesulfonate CAS Name: methanesulfonic acid [3-bromo-5-(2-methylpropyl)-4-oxido-6-phenylmethoxy-2-pyrazin-4-iumyl]methyl ester IUPAC Name: [3-bromo-5-(2-methylpropyl)-4-oxido-6-phenylmethoxypyrazin-4-ium-2-yl]methyl methanesulfonate Traditional Name: methanesulfonic acid (6-benzoxy-3-bromo-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)methyl ester Formula: C17H21BrN2O5S MolecularWeight: 445.32804

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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)Br)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C17H21BrN2O5S/c1-12(2)9-15-17(24-10-13-7-5-4-6-8-13)19-14(16(18)20(15)21)11-25-26(3,22)23/h4-8,12H,9-11H2,1-3H3