3-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one

Systemtic Name: 3-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one Openeye Name: 3-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one CAS Name: 3-[[4-(4-tert-butylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1,2,3-benzotriazin-4-one IUPAC Name: 3-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one Traditional Name: 3-[[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1,2,3-benzotriazin-4-one Formula: C22H28N5O3S+ MolecularWeight: 442.55442

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4N=N3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4N=N3

InChI

InChI=1S/C22H27N5O3S/c1-22(2,3)17-8-10-18(11-9-17)31(29,30)26-14-12-25(13-15-26)16-27-21(28)19-6-4-5-7-20(19)23-24-27/h4-11H,12-16H2,1-3H3/p+1