4-[(4-chlorophenyl)methyl]-2-[(3S)-1-methylazepan-1-ium-3-yl]phthalazin-1-one

Systemtic Name: 4-[(4-chlorophenyl)methyl]-2-[(3S)-1-methylazepan-1-ium-3-yl]phthalazin-1-one Openeye Name: 4-[(4-chlorophenyl)methyl]-2-[(3S)-1-methylazepan-1-ium-3-yl]phthalazin-1-one CAS Name: 4-[(4-chlorophenyl)methyl]-2-[(3S)-1-methyl-3-azepan-1-iumyl]-1-phthalazinone IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-[(3S)-1-methylazepan-1-ium-3-yl]phthalazin-1-one Traditional Name: 4-(4-chlorobenzyl)-2-[(3S)-1-methylazepan-1-ium-3-yl]phthalazin-1-one Formula: C22H25ClN3O+ MolecularWeight: 382.9064

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCCC(C1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl

Isomeric SMILES

C[NH+]1CCCC[C@@H](C1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H24ClN3O/c1-25-13-5-4-6-18(15-25)26-22(27)20-8-3-2-7-19(20)21(24-26)14-16-9-11-17(23)12-10-16/h2-3,7-12,18H,4-6,13-15H2,1H3/p+1/t18-/m0/s1