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

Systemtic Name: [3-[3-[bis(azanyl)methylideneamino]oxypropoxy]-5-methyl-phenyl] isoquinoline-5-sulfonate Openeye Name: [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] ester IUPAC Name: [3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [3-(3-guanidinooxypropoxy)-5-methyl-phenyl] ester Formula: C20H22N4O5S MolecularWeight: 430.47748

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)OCCCON=C(N)N

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CN=C3)OCCCON=C(N)N

InChI

InChI=1S/C20H22N4O5S/c1-14-10-16(27-8-3-9-28-24-20(21)22)12-17(11-14)29-30(25,26)19-5-2-4-15-13-23-7-6-18(15)19/h2,4-7,10-13H,3,8-9H2,1H3,(H4,21,22,24)