2-[[4-(pyridin-4-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-yl-phthalazin-1-one

Systemtic Name: 2-[[4-(pyridin-4-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-yl-phthalazin-1-one Openeye Name: 2-[[4-(4-pyridylmethyl)piperazin-1-ium-1-yl]methyl]-4-(2-thienyl)phthalazin-1-one CAS Name: 2-[[4-(pyridin-4-ylmethyl)-1-piperazin-1-iumyl]methyl]-4-thiophen-2-yl-1-phthalazinone IUPAC Name: 2-[[4-(pyridin-4-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-thiophen-2-ylphthalazin-1-one Traditional Name: 2-[[4-(4-pyridylmethyl)piperazin-1-ium-1-yl]methyl]-4-(2-thienyl)phthalazin-1-one Formula: C23H24N5OS+ MolecularWeight: 418.53456

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C(=N2)C4=CC=CS4)CC5=CC=NC=C5

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C(=N2)C4=CC=CS4)CC5=CC=NC=C5

InChI

InChI=1S/C23H23N5OS/c29-23-20-5-2-1-4-19(20)22(21-6-3-15-30-21)25-28(23)17-27-13-11-26(12-14-27)16-18-7-9-24-10-8-18/h1-10,15H,11-14,16-17H2/p+1