[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium

C47H50N4O3P2+2 — CID 23387097

IUPAC[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCCNC(=O)NCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H48N4O3P2/c52-45(37-55(39-21-7-1-8-22-39,40-23-9-2-10-24-40)41-25-11-3-12-26-41)48-33-19-35-50-47(54)51-36-20-34-49-46(53)38-56(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-18,21-32H,19-20,33-38H2,(H2-2,48,49,50,51,52,53,54)/p+2
InChIKeyJEPSPPVGISNDSB-UHFFFAOYSA-P
MW780.89 g/mol
LogP5.29
Rot. Bonds18

About [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium

[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium (PubChem CID 23387097) has the molecular formula C47H50N4O3P2+2 and a molecular weight of 780.89 g/mol. Its IUPAC name is [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium
PubChem CID23387097
Molecular FormulaC47H50N4O3P2+2
Molecular Weight780.89 g/mol
Exact Mass780.33
IUPAC Name[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCCNC(=O)NCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C47H48N4O3P2/c52-45(37-55(39-21-7-1-8-22-39,40-23-9-2-10-24-40)41-25-11-3-12-26-41)48-33-19-35-50-47(54)51-36-20-34-49-46(53)38-56(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-18,21-32H,19-20,33-38H2,(H2-2,48,49,50,51,52,53,54)/p+2
InChIKeyJEPSPPVGISNDSB-UHFFFAOYSA-P
XLogP5.29
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 55.29
H-Bond Donors ≤ 54
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

(1,3-Dicyclohexylureidocarbonylmethylene)triphenylphosphorane
CID 129879064
1-[3,5-Bis(3-diphenylphosphanylpropanoyl)-1,3,5-triazinan-1-yl]-3-diphenylphosphanylpropan-1-one
CID 146286722
Bis(diphenylphosphorylmethylcarbonylamino)-octane
CID 129763080
Bis(diphenylphosphorylmethylcarbonylamino)pentane
CID 129763088
[3-(Iodoacetamido)propyl]triphenylphosphonium tetraphenylborate
CID 139078335
N,N'-methylene-bis[3-(diphenylphosphoryl)propionamide]
CID 170984210
[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-[(2-triphenylphosphaniumylacetyl)amino]ethoxy]ethylamino]ethyl]-triphenylphosphanium
CID 23387094
[2-Oxo-2-[3-[[3-oxo-3-[3-(propanoylamino)propylamino]propanoyl]amino]propylamino]ethyl]-triphenylphosphanium
CID 23387096
[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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium?
The IUPAC name of [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium (CID 23387097) is [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium.
What is the SMILES notation for [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium?
The canonical SMILES for [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)NCCCNC(=O)NCCCNC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium?
The InChIKey is JEPSPPVGISNDSB-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H48N4O3P2/c52-45(37-55(39-21-7-1-8-22-39,40-23-9-2-10-24-40)41-25-11-3-12-26-41)48-33-19-35-50-47(54)51-36-20-34-49-46(53)38-56(42-27-13-4-14-28-42,43-29-15-5-16-30-43)44-31-17-6-18-32-44/h1-18,21-32H,19-20,33-38H2,(H2-2,48,49,50,51,52,53,54)/p+2.
What are the key properties of [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium?
[2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium has a molecular weight of 780.89 g/mol, XLogP of 5.29, 18 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-[3-[(2-triphenylphosphaniumylacetyl)amino]propylcarbamoylamino]propylamino]ethyl]-triphenylphosphanium is sourced from PubChem (CID 23387097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).