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

Systemtic Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-methyl-phthalazin-1-one Openeye Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-methyl-phthalazin-1-one CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2-methyl-1-phthalazinone IUPAC Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-methylphthalazin-1-one Traditional Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-methyl-phthalazin-1-one Formula: C22H22N5O2S+ MolecularWeight: 420.50738

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

Isomeric SMILES

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C22H21N5O2S/c1-25-21(28)16-7-3-2-6-15(16)20(24-25)22(29)27-12-10-26(11-13-27)14-19-23-17-8-4-5-9-18(17)30-19/h2-9H,10-14H2,1H3/p+1