2-[[4-(4-tert-butyl-2,6-dimethyl-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(4-tert-butyl-2,6-dimethyl-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(4-tert-butyl-2,6-dimethyl-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(4-tert-butyl-2,6-dimethyl-phenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C25H33N4O3S+ MolecularWeight: 469.61952

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3)C)C(C)(C)C

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3)C)C(C)(C)C

InChI

InChI=1S/C25H32N4O3S/c1-18-14-21(25(3,4)5)15-19(2)23(18)33(31,32)28-12-10-27(11-13-28)17-29-24(30)22-9-7-6-8-20(22)16-26-29/h6-9,14-16H,10-13,17H2,1-5H3/p+1