[3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-methyl-phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-methyl-phenyl] 3-nitrobenzenesulfonate Openeye Name: [3-[(1-carbamimidoyl-4-piperidyl)methoxy]-5-methyl-phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [3-[(1-carbamimidoyl-4-piperidinyl)methoxy]-5-methylphenyl] ester IUPAC Name: [3-[(1-carbamimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [3-[(1-amidino-4-piperidyl)methoxy]-5-methyl-phenyl] ester Formula: C20H24N4O6S MolecularWeight: 448.49276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])OCC3CCN(CC3)C(=N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])OCC3CCN(CC3)C(=N)N

InChI

InChI=1S/C20H24N4O6S/c1-14-9-17(29-13-15-5-7-23(8-6-15)20(21)22)12-18(10-14)30-31(27,28)19-4-2-3-16(11-19)24(25)26/h2-4,9-12,15H,5-8,13H2,1H3,(H3,21,22)