3-but-1-ynyl-4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-4-(hydroxymethyl)-3-oxidanyl-2H-phthalazin-3-ium-1-one

Systemtic Name: 3-but-1-ynyl-4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-4-(hydroxymethyl)-3-oxidanyl-2H-phthalazin-3-ium-1-one Openeye Name: 3-but-1-ynyl-4-[(3-chloro-4-methoxy-phenyl)methylamino]-3-hydroxy-4-(hydroxymethyl)-2H-phthalazin-3-ium-1-one CAS Name: 3-but-1-ynyl-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-hydroxy-4-(hydroxymethyl)-2H-phthalazin-3-ium-1-one IUPAC Name: 3-but-1-ynyl-4-[(3-chloro-4-methoxyphenyl)methylamino]-3-hydroxy-4-(hydroxymethyl)-2H-phthalazin-3-ium-1-one Traditional Name: 3-but-1-ynyl-4-[(3-chloro-4-methoxy-benzyl)amino]-3-hydroxy-4-methylol-2H-phthalazin-3-ium-1-one Formula: C21H23ClN3O4+ MolecularWeight: 416.87802

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Descriptors Computed from Structure

Canonical SMILES:

CCC#C[N+]1(C(C2=CC=CC=C2C(=O)N1)(CO)NCC3=CC(=C(C=C3)OC)Cl)O

Isomeric SMILES

CCC#C[N+]1(C(C2=CC=CC=C2C(=O)N1)(CO)NCC3=CC(=C(C=C3)OC)Cl)O

InChI

InChI=1S/C21H22ClN3O4/c1-3-4-11-25(28)21(14-26,17-8-6-5-7-16(17)20(27)24-25)23-13-15-9-10-19(29-2)18(22)12-15/h5-10,12,23,26,28H,3,13-14H2,1-2H3/p+1