4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-8aH-phthalazin-2-ium-1-one hydrochloride

Systemtic Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-8aH-phthalazin-2-ium-1-one hydrochloride Openeye Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-8aH-phthalazin-2-ium-1-one hydrochloride CAS Name: 4-[(4-chlorophenyl)methyl]-2-(1-methyl-4-azepanyl)-8aH-phthalazin-2-ium-1-one hydrochloride IUPAC Name: 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-8aH-phthalazin-2-ium-1-one hydrochloride Traditional Name: 4-(4-chlorobenzyl)-2-(1-methylazepan-4-yl)-8aH-phthalazin-2-ium-1-one hydrochloride Formula: C22H26Cl2N3O+ MolecularWeight: 419.36734

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCCC(CC1)[N+]2=NC(=C3C=CC=CC3C2=O)CC4=CC=C(C=C4)Cl.Cl

Isomeric SMILES

CN1CCCC(CC1)[N+]2=NC(=C3C=CC=CC3C2=O)CC4=CC=C(C=C4)Cl.Cl

InChI

InChI=1S/C22H25ClN3O.ClH/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16;/h2-3,6-11,18,20H,4-5,12-15H2,1H3;1H/q+1;