[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium

C44H44N2O3P2+2 — CID 23387094

IUPAC[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCOCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2O3P2/c47-43(35-50(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)45-31-33-49-34-32-46-44(48)36-51(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2/p+2
InChIKeyJLWFYZUNKZVCNZ-UHFFFAOYSA-P
MW710.79 g/mol
LogP5.22
Rot. Bonds16

About [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium

[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium (PubChem CID 23387094) has the molecular formula C44H44N2O3P2+2 and a molecular weight of 710.79 g/mol. Its IUPAC name is [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium
PubChem CID23387094
Molecular FormulaC44H44N2O3P2+2
Molecular Weight710.79 g/mol
Exact Mass710.28
IUPAC Name[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCOCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H42N2O3P2/c47-43(35-50(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)45-31-33-49-34-32-46-44(48)36-51(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2/p+2
InChIKeyJLWFYZUNKZVCNZ-UHFFFAOYSA-P
XLogP5.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.79
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,14-Bis(diphenylphosphoryl)-2,13-dioxo-3,12-diaza-6,9-dioxatetradecane
CID 129762994
1,11-Bis(diphenylphosphoryl)-2,10-dioxo-3,9-diaza-6-oxaundecane
CID 129762995
2-[2-[2-[Bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid
CID 15554387
[1-Oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium
CID 23387091
[2-Oxo-2-[[2-oxo-2-[[2-oxo-2-[2-[[2-[[2-[(2-triphenylphosphaniumylacetyl)amino]acetyl]amino]acetyl]amino]ethylamino]ethyl]amino]ethyl]amino]ethyl]-triphenylphosphanium
CID 23387092
[2-Oxo-2-[2-[2-oxo-2-[[2-[2-(propanoylamino)ethoxy]acetyl]amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium
CID 23387093
[2-Oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium
CID 23387097
[2-Oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylsulfamoylamino]propylamino]ethyl]-triphenylphosphanium
CID 23387098
[3-Oxo-3-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]propyl]-triphenylphosphanium
CID 57895890
[2-Oxo-2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethylamino]ethyl]-triphenylphosphanium
CID 58969278
2-[2-[[2-(Methylamino)-2-oxoethyl]amino]ethoxy]ethyl-triphenylphosphanium chloride
CID 90424425
[2-[2-(2-Azidoethoxy)ethylamino]-2-oxoethyl]-triphenylphosphanium
CID 118546480

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The IUPAC name of [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium (CID 23387094) is [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium.
What is the SMILES notation for [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The canonical SMILES for [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCOCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
The InChIKey is JLWFYZUNKZVCNZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H42N2O3P2/c47-43(35-50(37-19-7-1-8-20-37,38-21-9-2-10-22-38)39-23-11-3-12-24-39)45-31-33-49-34-32-46-44(48)36-51(40-25-13-4-14-26-40,41-27-15-5-16-28-41)42-29-17-6-18-30-42/h1-30H,31-36H2/p+2.
What are the key properties of [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium?
[2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium has a molecular weight of 710.79 g/mol, XLogP of 5.22, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[2-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium is sourced from PubChem (CID 23387094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).