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

Systemtic Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methyl-phenyl] 3-methoxybenzenesulfonate hydrochloride Openeye Name: [3-(1-carbamimidoyl-4-piperidyl)-2-methoxy-5-methyl-phenyl] 3-methoxybenzenesulfonate hydrochloride CAS Name: 3-methoxybenzenesulfonic acid [3-(1-carbamimidoyl-4-piperidinyl)-2-methoxy-5-methylphenyl] ester hydrochloride IUPAC Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methylphenyl] 3-methoxybenzenesulfonate hydrochloride Traditional Name: 3-methoxybenzenesulfonic acid [3-(1-amidino-4-piperidyl)-2-methoxy-5-methyl-phenyl] ester hydrochloride Formula: C21H28ClN3O5S MolecularWeight: 469.98212

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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)OC.Cl

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O5S.ClH/c1-14-11-18(15-7-9-24(10-8-15)21(22)23)20(28-3)19(12-14)29-30(25,26)17-6-4-5-16(13-17)27-2;/h4-6,11-13,15H,7-10H2,1-3H3,(H3,22,23);1H