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

Systemtic Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2-pentyl-phthalazin-1-one Openeye Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-pentyl-phthalazin-1-one CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2-pentyl-1-phthalazinone IUPAC Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]-2-pentylphthalazin-1-one Traditional Name: 2-amyl-4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-carbonyl]phthalazin-1-one Formula: C26H30N5O2S+ MolecularWeight: 476.6137

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

Isomeric SMILES

CCCCCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C26H29N5O2S/c1-2-3-8-13-31-25(32)20-10-5-4-9-19(20)24(28-31)26(33)30-16-14-29(15-17-30)18-23-27-21-11-6-7-12-22(21)34-23/h4-7,9-12H,2-3,8,13-18H2,1H3/p+1