4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C13H16N8O9 — CID 21157828

About 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 21157828) has the molecular formula C13H16N8O9 and a molecular weight of 428.32 g/mol. Its IUPAC name is 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

• Compound Name: 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• PubChem CID: 21157828
• Molecular Formula: C13H16N8O9
• Molecular Weight: 428.32 g/mol
• Exact Mass: 428.10
• IUPAC Name: 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
• SMILES: O=C(/N=N/c1ccc([NH+]([O-])O)cc1[NH+]([O-])O)NNc1ccc([NH+]([O-])O)cc1[NH+]([O-])O
• InChI: InChI=1S/C13H16N8O9/c22-13(16-14-9-3-1-7(18(23)24)5-11(9)20(27)28)17-15-10-4-2-8(19(25)26)6-12(10)21(29)30/h1-6,14,18-21,23,25,27,29H,(H,16,22)/b17-15+
• InChIKey: KRCAFDPTAQCBFM-BMRADRMJSA-N
• XLogP: -2.88
• TPSA: 256.77 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	428.32
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The IUPAC name of 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 21157828) is 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

What is the SMILES notation for 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The canonical SMILES for 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is O=C(/N=N/c1ccc([NH+]([O-])O)cc1[NH+]([O-])O)NNc1ccc([NH+]([O-])O)cc1[NH+]([O-])O.

What is the InChIKey of 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

The InChIKey is KRCAFDPTAQCBFM-BMRADRMJSA-N. The full InChI is InChI=1S/C13H16N8O9/c22-13(16-14-9-3-1-7(18(23)24)5-11(9)20(27)28)17-15-10-4-2-8(19(25)26)6-12(10)21(29)30/h1-6,14,18-21,23,25,27,29H,(H,16,22)/b17-15+.

What are the key properties of 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?

4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 428.32 g/mol, XLogP of -2.88, 7 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2,4-bis[hydroxy(oxido)azaniumyl]phenyl]iminocarbamoyl]hydrazinyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 21157828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).