[1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium

C55H66N4O5P2+2 — CID 23387091

IUPAC[1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium
SMILESCC(C(=O)NCCCOCCCNC(=O)NCCCOCCCNC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H64N4O5P2/c1-45(65(47-25-9-3-10-26-47,48-27-11-4-12-28-48)49-29-13-5-14-30-49)53(60)56-37-21-41-63-43-23-39-58-55(62)59-40-24-44-64-42-22-38-57-54(61)46(2)66(50-31-15-6-16-32-50,51-33-17-7-18-34-51)52-35-19-8-20-36-52/h3-20,25-36,45-46H,21-24,37-44H2,1-2H3,(H2-2,56,57,58,59,60,61,62)/p+2
InChIKeyMOODZYPRIRSWSJ-UHFFFAOYSA-P
MW925.10 g/mol
LogP6.88
Rot. Bonds26

About [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium

[1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium (PubChem CID 23387091) has the molecular formula C55H66N4O5P2+2 and a molecular weight of 925.10 g/mol. Its IUPAC name is [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium
PubChem CID23387091
Molecular FormulaC55H66N4O5P2+2
Molecular Weight925.10 g/mol
Exact Mass924.45
IUPAC Name[1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium
SMILESCC(C(=O)NCCCOCCCNC(=O)NCCCOCCCNC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C55H64N4O5P2/c1-45(65(47-25-9-3-10-26-47,48-27-11-4-12-28-48)49-29-13-5-14-30-49)53(60)56-37-21-41-63-43-23-39-58-55(62)59-40-24-44-64-42-22-38-57-54(61)46(2)66(50-31-15-6-16-32-50,51-33-17-7-18-34-51)52-35-19-8-20-36-52/h3-20,25-36,45-46H,21-24,37-44H2,1-2H3,(H2-2,56,57,58,59,60,61,62)/p+2
InChIKeyMOODZYPRIRSWSJ-UHFFFAOYSA-P
XLogP6.88
TPSA117.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.10
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium?
The IUPAC name of [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium (CID 23387091) is [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium.
What is the SMILES notation for [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium?
The canonical SMILES for [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium is CC(C(=O)NCCCOCCCNC(=O)NCCCOCCCNC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium?
The InChIKey is MOODZYPRIRSWSJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C55H64N4O5P2/c1-45(65(47-25-9-3-10-26-47,48-27-11-4-12-28-48)49-29-13-5-14-30-49)53(60)56-37-21-41-63-43-23-39-58-55(62)59-40-24-44-64-42-22-38-57-54(61)46(2)66(50-31-15-6-16-32-50,51-33-17-7-18-34-51)52-35-19-8-20-36-52/h3-20,25-36,45-46H,21-24,37-44H2,1-2H3,(H2-2,56,57,58,59,60,61,62)/p+2.
What are the key properties of [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium?
[1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium has a molecular weight of 925.10 g/mol, XLogP of 6.88, 26 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-[3-[3-[3-(2-triphenylphosphaniumylpropanoylamino)propoxy]propylcarbamoylamino]propoxy]propylamino]propan-2-yl]-triphenylphosphanium is sourced from PubChem (CID 23387091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).