[3-[3-[bis(azanyl)methylideneamino]oxypropoxy]-5-methyl-phenyl] 3-methylquinoline-8-sulfonate

Systemtic Name: [3-[3-[bis(azanyl)methylideneamino]oxypropoxy]-5-methyl-phenyl] 3-methylquinoline-8-sulfonate Openeye Name: [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] 3-methylquinoline-8-sulfonate CAS Name: 3-methyl-8-quinolinesulfonic acid [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] ester IUPAC Name: [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 3-methylquinoline-8-sulfonate Traditional Name: 3-methylquinoline-8-sulfonic acid [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] ester Formula: C21H24N4O5S MolecularWeight: 444.50406

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC3=CC(=CN=C32)C)OCCCON=C(N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC3=CC(=CN=C32)C)OCCCON=C(N)N

InChI

InChI=1S/C21H24N4O5S/c1-14-10-17(28-7-4-8-29-25-21(22)23)12-18(11-14)30-31(26,27)19-6-3-5-16-9-15(2)13-24-20(16)19/h3,5-6,9-13H,4,7-8H2,1-2H3,(H4,22,23,25)