4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide

C19H19N3O6 — CID 163181554

IUPAC4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(C(c2ccc([NH+]([O-])O)cc2)c2ccc([NH+]([O-])O)cc2)cc1
InChIInChI=1S/C19H19N3O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12,19-23,25,27H
InChIKeyZHOUAWSWOYIJKY-UHFFFAOYSA-N
MW385.38 g/mol
LogP0.08
Rot. Bonds6

About 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide

4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 163181554) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide
PubChem CID163181554
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide
SMILES[O-][NH+](O)c1ccc(C(c2ccc([NH+]([O-])O)cc2)c2ccc([NH+]([O-])O)cc2)cc1
InChIInChI=1S/C19H19N3O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12,19-23,25,27H
InChIKeyZHOUAWSWOYIJKY-UHFFFAOYSA-N
XLogP0.08
TPSA143.19 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.38
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide (CID 163181554) is 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide is [O-][NH+](O)c1ccc(C(c2ccc([NH+]([O-])O)cc2)c2ccc([NH+]([O-])O)cc2)cc1.
What is the InChIKey of 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide?
The InChIKey is ZHOUAWSWOYIJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12,19-23,25,27H.
What are the key properties of 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide?
4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 385.38 g/mol, XLogP of 0.08, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[4-[hydroxy(oxido)azaniumyl]phenyl]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163181554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).