N-tert-butyl-1-[6-[oxidanyl-[(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]methyl]pyren-2-yl]methanimine oxide

Systemtic Name: N-tert-butyl-1-[6-[oxidanyl-[(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]methyl]pyren-2-yl]methanimine oxide Openeye Name: N-tert-butyl-1-[6-[hydroxy-[[2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]methyl]pyren-2-yl]methanimine oxide CAS Name: N-tert-butyl-1-[6-[hydroxy-[(1-hydroxy-3-mercapto-1-oxopropan-2-yl)amino]methyl]-2-pyrenyl]methanimine oxide IUPAC Name: N-tert-butyl-1-[6-[hydroxy-[(1-hydroxy-1-oxo-3-sulfanylpropan-2-yl)amino]methyl]pyren-2-yl]methanimine oxide Traditional Name: N-tert-butyl-1-[6-[hydroxy-[[2-hydroxy-2-keto-1-(mercaptomethyl)ethyl]amino]methyl]pyren-2-yl]methanimine oxide Formula: C25H26N2O4S MolecularWeight: 450.54994

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[N+](=CC1=CC2=C3C(=C1)C=CC4=C3C(=C(C=C4)C(NC(CS)C(=O)O)O)C=C2)[O-]

Isomeric SMILES

CC(C)(C)/[N+](=C/C1=CC2=C3C(=C1)C=CC4=C3C(=C(C=C4)C(NC(CS)C(=O)O)O)C=C2)/[O-]

InChI

InChI=1S/C25H26N2O4S/c1-25(2,3)27(31)12-14-10-16-5-4-15-6-9-19(23(28)26-20(13-32)24(29)30)18-8-7-17(11-14)21(16)22(15)18/h4-12,20,23,26,28,32H,13H2,1-3H3,(H,29,30)/b27-12-