[3-[3-[bis(azanyl)methylideneamino]oxypropoxy]-5-methyl-phenyl] 2-cyanobenzenesulfonate

Systemtic Name: [3-[3-[bis(azanyl)methylideneamino]oxypropoxy]-5-methyl-phenyl] 2-cyanobenzenesulfonate Openeye Name: [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] 2-cyanobenzenesulfonate CAS Name: 2-cyanobenzenesulfonic acid [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] ester IUPAC Name: [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-cyanobenzenesulfonate Traditional Name: 2-cyanobenzenesulfonic acid [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] ester Formula: C18H20N4O5S MolecularWeight: 404.4402

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2C#N)OCCCON=C(N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2C#N)OCCCON=C(N)N

InChI

InChI=1S/C18H20N4O5S/c1-13-9-15(25-7-4-8-26-22-18(20)21)11-16(10-13)27-28(23,24)17-6-3-2-5-14(17)12-19/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,20,21,22)