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

Systemtic Name: 4-(4-bromophenyl)-2-[[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 4-(4-bromophenyl)-2-[[4-(3-thienylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one CAS Name: 4-(4-bromophenyl)-2-[[4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methyl]-1-phthalazinone IUPAC Name: 4-(4-bromophenyl)-2-[[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 4-(4-bromophenyl)-2-[[4-(3-thenyl)piperazin-4-ium-1-yl]methyl]phthalazin-1-one Formula: C24H24BrN4OS+ MolecularWeight: 496.44256

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CSC=C2)CN3C(=O)C4=CC=CC=C4C(=N3)C5=CC=C(C=C5)Br

Isomeric SMILES

C1CN(CC[NH+]1CC2=CSC=C2)CN3C(=O)C4=CC=CC=C4C(=N3)C5=CC=C(C=C5)Br

InChI

InChI=1S/C24H23BrN4OS/c25-20-7-5-19(6-8-20)23-21-3-1-2-4-22(21)24(30)29(26-23)17-28-12-10-27(11-13-28)15-18-9-14-31-16-18/h1-9,14,16H,10-13,15,17H2/p+1