[3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methyl-phenyl] 3-nitrobenzenesulfonate

Systemtic Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methyl-phenyl] 3-nitrobenzenesulfonate Openeye Name: [3-(1-carbamimidoyl-4-piperidyl)-2-methoxy-5-methyl-phenyl] 3-nitrobenzenesulfonate CAS Name: 3-nitrobenzenesulfonic acid [3-(1-carbamimidoyl-4-piperidinyl)-2-methoxy-5-methylphenyl] ester IUPAC Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methylphenyl] 3-nitrobenzenesulfonate Traditional Name: 3-nitrobenzenesulfonic acid [3-(1-amidino-4-piperidyl)-2-methoxy-5-methyl-phenyl] ester Formula: C20H24N4O6S MolecularWeight: 448.49276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C2CCN(CC2)C(=N)N)OC)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(C(=C1)C2CCN(CC2)C(=N)N)OC)OS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O6S/c1-13-10-17(14-6-8-23(9-7-14)20(21)22)19(29-2)18(11-13)30-31(27,28)16-5-3-4-15(12-16)24(25)26/h3-5,10-12,14H,6-9H2,1-2H3,(H3,21,22)