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

Systemtic Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methyl-phenyl] 2-chloranyl-3-nitro-benzenesulfonate hydrochloride Openeye Name: [3-(1-carbamimidoyl-4-piperidyl)-2-methoxy-5-methyl-phenyl] 2-chloro-3-nitro-benzenesulfonate hydrochloride CAS Name: 2-chloro-3-nitrobenzenesulfonic acid [3-(1-carbamimidoyl-4-piperidinyl)-2-methoxy-5-methylphenyl] ester hydrochloride IUPAC Name: [3-(1-carbamimidoylpiperidin-4-yl)-2-methoxy-5-methylphenyl] 2-chloro-3-nitrobenzenesulfonate hydrochloride Traditional Name: 2-chloro-3-nitro-benzenesulfonic acid [3-(1-amidino-4-piperidyl)-2-methoxy-5-methyl-phenyl] ester hydrochloride Formula: C20H24Cl2N4O6S MolecularWeight: 519.39876

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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(=C3Cl)[N+](=O)[O-].Cl

Isomeric SMILES

CC1=CC(=C(C(=C1)C2CCN(CC2)C(=N)N)OC)OS(=O)(=O)C3=CC=CC(=C3Cl)[N+](=O)[O-].Cl

InChI

InChI=1S/C20H23ClN4O6S.ClH/c1-12-10-14(13-6-8-24(9-7-13)20(22)23)19(30-2)16(11-12)31-32(28,29)17-5-3-4-15(18(17)21)25(26)27;/h3-5,10-11,13H,6-9H2,1-2H3,(H3,22,23);1H