(3-chloranyl-4-methoxy-phenyl)methyl-(7-cyano-5-thiomorpholin-4-yl-phthalazin-1-yl)azanium chloride

Systemtic Name: (3-chloranyl-4-methoxy-phenyl)methyl-(7-cyano-5-thiomorpholin-4-yl-phthalazin-1-yl)azanium chloride Openeye Name: (3-chloro-4-methoxy-phenyl)methyl-(7-cyano-5-thiomorpholino-phthalazin-1-yl)ammonium chloride CAS Name: (3-chloro-4-methoxyphenyl)methyl-(7-cyano-5-thiomorpholin-4-yl-1-phthalazinyl)ammonium chloride IUPAC Name: (3-chloro-4-methoxyphenyl)methyl-(7-cyano-5-thiomorpholin-4-ylphthalazin-1-yl)azanium chloride Traditional Name: (3-chloro-4-methoxy-benzyl)-(7-cyano-5-thiomorpholino-phthalazin-1-yl)ammonium chloride Formula: C21H21Cl2N5OS MolecularWeight: 462.39534

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH2+]C2=C3C=C(C=C(C3=CN=N2)N4CCSCC4)C#N)Cl.[Cl-]

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH2+]C2=C3C=C(C=C(C3=CN=N2)N4CCSCC4)C#N)Cl.[Cl-]

InChI

InChI=1S/C21H20ClN5OS.ClH/c1-28-20-3-2-14(9-18(20)22)12-24-21-16-8-15(11-23)10-19(17(16)13-25-26-21)27-4-6-29-7-5-27;/h2-3,8-10,13H,4-7,12H2,1H3,(H,24,26);1H