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

Systemtic Name: (4S)-4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-1-ium-4-yl]-4H-phthalazin-2-ium-1-one Openeye Name: (4S)-4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-1-ium-4-yl]-4H-phthalazin-2-ium-1-one CAS Name: (4S)-4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methyl-4-azepan-1-iumyl]-4H-phthalazin-2-ium-1-one IUPAC Name: (4S)-4-[(4-chlorophenyl)methyl]-2-[(4S)-1-methylazepan-1-ium-4-yl]-4H-phthalazin-2-ium-1-one Traditional Name: (4S)-4-(4-chlorobenzyl)-2-[(4S)-1-methylazepan-1-ium-4-yl]-4H-phthalazin-2-ium-1-one Formula: C22H26ClN3O+2 MolecularWeight: 383.91434

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCC(CC1)[N+]2=NC(C3=CC=CC=C3C2=O)CC4=CC=C(C=C4)Cl

Isomeric SMILES

C[NH+]1CCC[C@@H](CC1)[N+]2=N[C@H](C3=CC=CC=C3C2=O)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H25ClN3O/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/h2-3,6-11,18,21H,4-5,12-15H2,1H3/q+1/p+1/t18-,21-/m0/s1