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

Systemtic Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methyl-phenyl] 4-azanylbenzenesulfonate hydrochloride Openeye Name: [3-(1-carbamimidoyl-4-piperidyl)-2-methoxy-5-methyl-phenyl] 4-aminobenzenesulfonate hydrochloride CAS Name: 4-aminobenzenesulfonic acid [3-(1-carbamimidoyl-4-piperidinyl)-2-methoxy-5-methylphenyl] ester hydrochloride IUPAC Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methylphenyl] 4-aminobenzenesulfonate hydrochloride Traditional Name: 4-aminobenzenesulfonic acid [3-(1-amidino-4-piperidyl)-2-methoxy-5-methyl-phenyl] ester hydrochloride Formula: C20H27ClN4O4S MolecularWeight: 454.97078

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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=C(C=C3)N.Cl

Isomeric SMILES

CC1=CC(=C(C(=C1)C2CCN(CC2)C(=N)N)OC)OS(=O)(=O)C3=CC=C(C=C3)N.Cl

InChI

InChI=1S/C20H26N4O4S.ClH/c1-13-11-17(14-7-9-24(10-8-14)20(22)23)19(27-2)18(12-13)28-29(25,26)16-5-3-15(21)4-6-16;/h3-6,11-12,14H,7-10,21H2,1-2H3,(H3,22,23);1H