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

Systemtic Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-(2-methylpropyl)phthalazin-1-one Openeye Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-isobutyl-phthalazin-1-one CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2-(2-methylpropyl)-1-phthalazinone IUPAC Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-(2-methylpropyl)phthalazin-1-one Traditional Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-isobutyl-phthalazin-1-one Formula: C25H28N5O2S+ MolecularWeight: 462.58712

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27N5O2S/c1-17(2)15-30-24(31)19-8-4-3-7-18(19)23(27-30)25(32)29-13-11-28(12-14-29)16-22-26-20-9-5-6-10-21(20)33-22/h3-10,17H,11-16H2,1-2H3/p+1