2-[[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(1-benzothiophen-3-ylmethyl)-1-piperazin-4-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(1-benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(benzothiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one Formula: C22H23N4OS+ MolecularWeight: 391.50922

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)CN4C(=O)C5=CC=CC=C5C=N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC3=CC=CC=C32)CN4C(=O)C5=CC=CC=C5C=N4

InChI

InChI=1S/C22H22N4OS/c27-22-20-7-2-1-5-17(20)13-23-26(22)16-25-11-9-24(10-12-25)14-18-15-28-21-8-4-3-6-19(18)21/h1-8,13,15H,9-12,14,16H2/p+1