3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxidanylidene-propyl]-2H-phthalazine-1,4-dione

Systemtic Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxidanylidene-propyl]-2H-phthalazine-1,4-dione Openeye Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxo-propyl]-2H-phthalazine-1,4-dione CAS Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-3-oxopropyl]-2H-phthalazine-1,4-dione IUPAC Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione Traditional Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-keto-propyl]-2H-phthalazine-1,4-quinone Formula: C23H24N5O3S+ MolecularWeight: 450.53336

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCN4C(=O)C5=CC=CC=C5C(=O)N4

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCN4C(=O)C5=CC=CC=C5C(=O)N4

InChI

InChI=1S/C23H23N5O3S/c29-21(9-10-28-23(31)17-6-2-1-5-16(17)22(30)25-28)27-13-11-26(12-14-27)15-20-24-18-7-3-4-8-19(18)32-20/h1-8H,9-15H2,(H,25,30)/p+1