2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(1-azepanylsulfonyl)-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C19H28N5O3S+ MolecularWeight: 406.52232

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

InChI

InChI=1S/C19H27N5O3S/c25-19-18-8-4-3-7-17(18)15-20-24(19)16-21-11-13-23(14-12-21)28(26,27)22-9-5-1-2-6-10-22/h3-4,7-8,15H,1-2,5-6,9-14,16H2/p+1