[3-[3-[bis(azanyl)methylideneamino]oxypropoxy]-5-methyl-phenyl] 2-(2-ethanoylpiperazin-1-yl)sulfonylbenzenesulfonate hydrochloride

Systemtic Name: [3-[3-[bis(azanyl)methylideneamino]oxypropoxy]-5-methyl-phenyl] 2-(2-ethanoylpiperazin-1-yl)sulfonylbenzenesulfonate hydrochloride Openeye Name: [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] 2-(2-acetylpiperazin-1-yl)sulfonylbenzenesulfonate hydrochloride CAS Name: 2-[(2-acetyl-1-piperazinyl)sulfonyl]benzenesulfonic acid [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] ester hydrochloride IUPAC Name: [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(2-acetylpiperazin-1-yl)sulfonylbenzenesulfonate hydrochloride Traditional Name: 2-(2-acetylpiperazino)sulfonylbenzenesulfonic acid [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] ester hydrochloride Formula: C23H32ClN5O8S2 MolecularWeight: 606.11188

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2S(=O)(=O)N3CCNCC3C(=O)C)OCCCON=C(N)N.Cl

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2S(=O)(=O)N3CCNCC3C(=O)C)OCCCON=C(N)N.Cl

InChI

InChI=1S/C23H31N5O8S2.ClH/c1-16-12-18(34-10-5-11-35-27-23(24)25)14-19(13-16)36-38(32,33)22-7-4-3-6-21(22)37(30,31)28-9-8-26-15-20(28)17(2)29;/h3-4,6-7,12-14,20,26H,5,8-11,15H2,1-2H3,(H4,24,25,27);1H