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

Systemtic Name: [5-(2-methylpropyl)-4-oxidanidyl-3-phenethyloxy-6-phenylmethoxy-pyrazin-4-ium-2-yl]methyl methanesulfonate Openeye Name: (6-benzyloxy-5-isobutyl-4-oxido-3-phenethyloxy-pyrazin-4-ium-2-yl)methyl methanesulfonate CAS Name: methanesulfonic acid [5-(2-methylpropyl)-4-oxido-3-phenethyloxy-6-phenylmethoxy-2-pyrazin-4-iumyl]methyl ester IUPAC Name: [5-(2-methylpropyl)-4-oxido-3-phenethyloxy-6-phenylmethoxypyrazin-4-ium-2-yl]methyl methanesulfonate Traditional Name: methanesulfonic acid (6-benzoxy-5-isobutyl-4-oxido-3-phenethyloxy-pyrazin-4-ium-2-yl)methyl ester Formula: C25H30N2O6S MolecularWeight: 486.5805

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=[N+](C(=C(N=C1OCC2=CC=CC=C2)COS(=O)(=O)C)OCCC3=CC=CC=C3)[O-]

Isomeric SMILES

CC(C)CC1=[N+](C(=C(N=C1OCC2=CC=CC=C2)COS(=O)(=O)C)OCCC3=CC=CC=C3)[O-]

InChI

InChI=1S/C25H30N2O6S/c1-19(2)16-23-24(32-17-21-12-8-5-9-13-21)26-22(18-33-34(3,29)30)25(27(23)28)31-15-14-20-10-6-4-7-11-20/h4-13,19H,14-18H2,1-3H3