N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide

C32H28N10O8 — CID 163161575

About N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide

N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide (PubChem CID 163161575) has the molecular formula C32H28N10O8 and a molecular weight of 680.64 g/mol. Its IUPAC name is N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide.

Molecular Properties

• Compound Name: N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide
• PubChem CID: 163161575
• Molecular Formula: C32H28N10O8
• Molecular Weight: 680.64 g/mol
• Exact Mass: 680.21
• IUPAC Name: N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide
• SMILES: COc1ccc(C=C2N=C(c3ccccc3)N(Nc3nc(Nc4ccc([NH+]([O-])O)cc4O)nc(Nc4ccc([NH+]([O-])O)cc4O)n3)C2=O)cc1
• InChI: InChI=1S/C32H28N10O8/c1-50-22-11-7-18(8-12-22)15-25-29(45)40(28(33-25)19-5-3-2-4-6-19)39-32-37-30(34-23-13-9-20(41(46)47)16-26(23)43)36-31(38-32)35-24-14-10-21(42(48)49)17-27(24)44/h2-17,41-44,46,48H,1H3,(H3,34,35,36,37,38,39)
• InChIKey: REYSFVRGJKTDNW-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 252.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.64
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide?

The IUPAC name of N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide (CID 163161575) is N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide.

What is the SMILES notation for N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide?

The canonical SMILES for N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide is COc1ccc(C=C2N=C(c3ccccc3)N(Nc3nc(Nc4ccc([NH+]([O-])O)cc4O)nc(Nc4ccc([NH+]([O-])O)cc4O)n3)C2=O)cc1.

What is the InChIKey of N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide?

The InChIKey is REYSFVRGJKTDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N10O8/c1-50-22-11-7-18(8-12-22)15-25-29(45)40(28(33-25)19-5-3-2-4-6-19)39-32-37-30(34-23-13-9-20(41(46)47)16-26(23)43)36-31(38-32)35-24-14-10-21(42(48)49)17-27(24)44/h2-17,41-44,46,48H,1H3,(H3,34,35,36,37,38,39).

What are the key properties of N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide?

N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide has a molecular weight of 680.64 g/mol, XLogP of 2.24, 11 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N,3-dihydroxy-4-[[4-[2-hydroxy-4-[hydroxy(oxido)azaniumyl]anilino]-6-[[4-[(4-methoxyphenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]amino]-1,3,5-triazin-2-yl]amino]benzeneamine oxide is sourced from PubChem (CID 163161575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).