(3-chloranyl-4-methoxy-phenyl)methyl-[7-nitro-5-(4-oxidanylpiperidin-1-yl)phthalazin-1-yl]azanium chloride

Systemtic Name: (3-chloranyl-4-methoxy-phenyl)methyl-[7-nitro-5-(4-oxidanylpiperidin-1-yl)phthalazin-1-yl]azanium chloride Openeye Name: (3-chloro-4-methoxy-phenyl)methyl-[5-(4-hydroxy-1-piperidyl)-7-nitro-phthalazin-1-yl]ammonium chloride CAS Name: (3-chloro-4-methoxyphenyl)methyl-[5-(4-hydroxy-1-piperidinyl)-7-nitro-1-phthalazinyl]ammonium chloride IUPAC Name: (3-chloro-4-methoxyphenyl)methyl-[5-(4-hydroxypiperidin-1-yl)-7-nitrophthalazin-1-yl]azanium chloride Traditional Name: (3-chloro-4-methoxy-benzyl)-[5-(4-hydroxypiperidino)-7-nitro-phthalazin-1-yl]ammonium chloride Formula: C21H23Cl2N5O4 MolecularWeight: 480.34442

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH2+]C2=NN=CC3=C(C=C(C=C32)[N+](=O)[O-])N4CCC(CC4)O)Cl.[Cl-]

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH2+]C2=NN=CC3=C(C=C(C=C32)[N+](=O)[O-])N4CCC(CC4)O)Cl.[Cl-]

InChI

InChI=1S/C21H22ClN5O4.ClH/c1-31-20-3-2-13(8-18(20)22)11-23-21-16-9-14(27(29)30)10-19(17(16)12-24-25-21)26-6-4-15(28)5-7-26;/h2-3,8-10,12,15,28H,4-7,11H2,1H3,(H,23,25);1H