oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium

C64H136O3P3+ — CID 87080949

IUPACoxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium
SMILESCCCCCCCCCCCCCCP(CCCCCC)(CCCCCC)(CCCCCC)O[P+](=O)OP(CCCCCC)(CCCCCC)(CCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C64H136O3P3/c1-9-17-25-33-35-37-39-41-43-45-47-55-63-69(57-49-27-19-11-3,58-50-28-20-12-4,59-51-29-21-13-5)66-68(65)67-70(60-52-30-22-14-6,61-53-31-23-15-7,62-54-32-24-16-8)64-56-48-46-44-42-40-38-36-34-26-18-10-2/h9-64H2,1-8H3/q+1
InChIKeyCKGCGVGUNTYION-UHFFFAOYSA-N
MW1046.71 g/mol
LogP25.50
Rot. Bonds60

About oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium

oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium (PubChem CID 87080949) has the molecular formula C64H136O3P3+ and a molecular weight of 1046.71 g/mol. Its IUPAC name is oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium.

Molecular Properties

Compound Nameoxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium
PubChem CID87080949
Molecular FormulaC64H136O3P3+
Molecular Weight1046.71 g/mol
Exact Mass1045.97
IUPAC Nameoxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium
SMILESCCCCCCCCCCCCCCP(CCCCCC)(CCCCCC)(CCCCCC)O[P+](=O)OP(CCCCCC)(CCCCCC)(CCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C64H136O3P3/c1-9-17-25-33-35-37-39-41-43-45-47-55-63-69(57-49-27-19-11-3,58-50-28-20-12-4,59-51-29-21-13-5)66-68(65)67-70(60-52-30-22-14-6,61-53-31-23-15-7,62-54-32-24-16-8)64-56-48-46-44-42-40-38-36-34-26-18-10-2/h9-64H2,1-8H3/q+1
InChIKeyCKGCGVGUNTYION-UHFFFAOYSA-N
XLogP25.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds60
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.71
LogP ≤ 525.50
H-Bond Donors ≤ 50
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

octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium
CID 87081062
oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium
CID 87081063
[trioctyl(tetradecyl)-λ5-phosphanyl] methanesulfonate
CID 139677388
(tetradodecyl-λ5-phosphanyl) acetate
CID 87189889
decane;ruthenium
CID 160818595
oxo-di(tetradecoxy)phosphanium;tetradecane
CID 88815459
dihexadecoxy(oxo)phosphanium
CID 6336657
dioctadecoxy(oxo)phosphanium
CID 6327799
dodecoxy-octoxy-oxophosphanium
CID 154187352
dihydroxy(oxo)phosphanium;dodecane
CID 18620358
dihydroxy(oxo)phosphanium;bis(octadecane)
CID 87485521
dioctoxy(oxo)phosphanium;zinc
CID 175522796

Frequently Asked Questions

What is the IUPAC name of oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium?
The IUPAC name of oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium (CID 87080949) is oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium.
What is the SMILES notation for oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium?
The canonical SMILES for oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium is CCCCCCCCCCCCCCP(CCCCCC)(CCCCCC)(CCCCCC)O[P+](=O)OP(CCCCCC)(CCCCCC)(CCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium?
The InChIKey is CKGCGVGUNTYION-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H136O3P3/c1-9-17-25-33-35-37-39-41-43-45-47-55-63-69(57-49-27-19-11-3,58-50-28-20-12-4,59-51-29-21-13-5)66-68(65)67-70(60-52-30-22-14-6,61-53-31-23-15-7,62-54-32-24-16-8)64-56-48-46-44-42-40-38-36-34-26-18-10-2/h9-64H2,1-8H3/q+1.
What are the key properties of oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium?
oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium has a molecular weight of 1046.71 g/mol, XLogP of 25.50, 60 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium is sourced from PubChem (CID 87080949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).