N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide

C25H23NO2P+ — CID 21126561

IUPACN-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,26-27H,20H2/q+1
InChIKeyDWTUUBLKKNJIHG-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.58
Rot. Bonds6

About N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide

N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide (PubChem CID 21126561) has the molecular formula C25H23NO2P+ and a molecular weight of 400.44 g/mol. Its IUPAC name is N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide
PubChem CID21126561
Molecular FormulaC25H23NO2P+
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H23NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,26-27H,20H2/q+1
InChIKeyDWTUUBLKKNJIHG-UHFFFAOYSA-N
XLogP3.58
TPSA47.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(benzyl(triphenyl)phosphanium) dichloride
CID 161237104
benzyl(triphenyl)phosphanium;phosphane;iodide
CID 174958037
arsane;benzyl(triphenyl)phosphanium;chloride
CID 174558543
benzyl(triphenyl)phosphanium;manganese(2+);dichloride
CID 175569574
[4-[(E)-1,2-diphenyl-2-[4-(triphenylphosphaniumylmethyl)phenyl]ethenyl]phenyl]methyl-triphenylphosphanium
CID 90305713
benzyl(triphenyl)phosphanium;triphenylphosphane
CID 90751570
benzyl(triphenyl)phosphanium phenoxide
CID 18469640
[4-(4-hydroxyphenyl)phenyl]methyl-triphenylphosphanium
CID 132542561
(4-chlorophenyl)methyl-triphenylphosphanium perchlorate
CID 71389118
4-[(2S)-2-carboxy-2-phenylethyl]-N-hydroxybenzeneamine oxide
CID 163124302
2-[diphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphaniumyl]ethyl-diphenyl-[[4-(triphenylphosphaniumylmethyl)phenyl]methyl]phosphanium
CID 91315511
benzyl-[4-(2-hydroxypropyl)phenyl]-diphenylphosphanium bromide
CID 18000285

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide?
The IUPAC name of N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide (CID 21126561) is N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide is [O-][NH+](O)c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide?
The InChIKey is DWTUUBLKKNJIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2P/c27-26(28)22-18-16-21(17-19-22)20-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,26-27H,20H2/q+1.
What are the key properties of N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide?
N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide has a molecular weight of 400.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(triphenylphosphaniumylmethyl)benzeneamine oxide is sourced from PubChem (CID 21126561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).