4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbonyl-2H-phthalazin-1-one

Systemtic Name: 4-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]carbonyl-2H-phthalazin-1-one Openeye Name: 4-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one CAS Name: 4-[[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazin-4-iumyl]-oxomethyl]-2H-phthalazin-1-one IUPAC Name: 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one Traditional Name: 4-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazin-4-ium-1-carbonyl]-2H-phthalazin-1-one Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=NNC(=O)C4=CC=CC=C43

Isomeric SMILES

C1CCCN(CC1)C(=O)C[NH+]2CCN(CC2)C(=O)C3=NNC(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H27N5O3/c27-18(25-9-5-1-2-6-10-25)15-24-11-13-26(14-12-24)21(29)19-16-7-3-4-8-17(16)20(28)23-22-19/h3-4,7-8H,1-2,5-6,9-15H2,(H,23,28)/p+1