2-(phenylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]carbonyl-phthalazin-1-one

Systemtic Name: 2-(phenylmethyl)-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]carbonyl-phthalazin-1-one Openeye Name: 2-benzyl-4-[4-(3-thienylmethyl)piperazin-4-ium-1-carbonyl]phthalazin-1-one CAS Name: 4-[oxo-[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methyl]-2-(phenylmethyl)-1-phthalazinone IUPAC Name: 2-benzyl-4-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]phthalazin-1-one Traditional Name: 2-benzyl-4-[4-(3-thenyl)piperazin-4-ium-1-carbonyl]phthalazin-1-one Formula: C25H25N4O2S+ MolecularWeight: 445.5566

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC=C2)C(=O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC=C2)C(=O)C3=NN(C(=O)C4=CC=CC=C43)CC5=CC=CC=C5

InChI

InChI=1S/C25H24N4O2S/c30-24-22-9-5-4-8-21(22)23(26-29(24)17-19-6-2-1-3-7-19)25(31)28-13-11-27(12-14-28)16-20-10-15-32-18-20/h1-10,15,18H,11-14,16-17H2/p+1