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

Systemtic Name: [3-butoxy-5-(2-methylpropyl)-4-oxidanidyl-6-phenylmethoxy-pyrazin-4-ium-2-yl]methyl methanesulfonate Openeye Name: (6-benzyloxy-3-butoxy-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)methyl methanesulfonate CAS Name: methanesulfonic acid [3-butoxy-5-(2-methylpropyl)-4-oxido-6-phenylmethoxy-2-pyrazin-4-iumyl]methyl ester IUPAC Name: [3-butoxy-5-(2-methylpropyl)-4-oxido-6-phenylmethoxypyrazin-4-ium-2-yl]methyl methanesulfonate Traditional Name: methanesulfonic acid (6-benzoxy-3-butoxy-5-isobutyl-4-oxido-pyrazin-4-ium-2-yl)methyl ester Formula: C21H30N2O6S MolecularWeight: 438.5377

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(N=C(C(=[N+]1[O-])CC(C)C)OCC2=CC=CC=C2)COS(=O)(=O)C

Isomeric SMILES

CCCCOC1=C(N=C(C(=[N+]1[O-])CC(C)C)OCC2=CC=CC=C2)COS(=O)(=O)C

InChI

InChI=1S/C21H30N2O6S/c1-5-6-12-27-21-18(15-29-30(4,25)26)22-20(19(23(21)24)13-16(2)3)28-14-17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3