octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium

C34H78O3P3+ — CID 87081062

IUPACoctane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium
SMILESCCCCCCCC.CCCCP(C)(CCCC)(CCCC)O[P+](=O)OP(C)(CCCC)(CCCC)CCCC
InChIInChI=1S/C26H60O3P3.C8H18/c1-9-15-21-31(7,22-16-10-2,23-17-11-3)28-30(27)29-32(8,24-18-12-4,25-19-13-5)26-20-14-6;1-3-5-7-8-6-4-2/h9-26H2,1-8H3;3-8H2,1-2H3/q+1;
InChIKeyNLXFXIBJAOFZGO-UHFFFAOYSA-N
MW627.92 g/mol
LogP14.04
Rot. Bonds27

About octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium

octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium (PubChem CID 87081062) has the molecular formula C34H78O3P3+ and a molecular weight of 627.92 g/mol. Its IUPAC name is octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium.

Molecular Properties

Compound Nameoctane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium
PubChem CID87081062
Molecular FormulaC34H78O3P3+
Molecular Weight627.92 g/mol
Exact Mass627.52
IUPAC Nameoctane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium
SMILESCCCCCCCC.CCCCP(C)(CCCC)(CCCC)O[P+](=O)OP(C)(CCCC)(CCCC)CCCC
InChIInChI=1S/C26H60O3P3.C8H18/c1-9-15-21-31(7,22-16-10-2,23-17-11-3)28-30(27)29-32(8,24-18-12-4,25-19-13-5)26-20-14-6;1-3-5-7-8-6-4-2/h9-26H2,1-8H3;3-8H2,1-2H3/q+1;
InChIKeyNLXFXIBJAOFZGO-UHFFFAOYSA-N
XLogP14.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.92
LogP ≤ 514.04
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

oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium
CID 87081063
oxo-bis[[trihexyl(tetradecyl)-λ5-phosphanyl]oxy]phosphanium
CID 87080949
[methyl(trioctyl)-λ5-phosphanyl] acetate
CID 87134097
decane;ruthenium
CID 160818595
dihexadecoxy(oxo)phosphanium
CID 6336657
oxo-di(tetradecoxy)phosphanium;tetradecane
CID 88815459
dioctadecoxy(oxo)phosphanium
CID 6327799
dodecoxy-octoxy-oxophosphanium
CID 154187352
dihydroxy(oxo)phosphanium;bis(octadecane)
CID 87485521
dihydroxy(oxo)phosphanium;dodecane
CID 18620358
butoxy-dodecoxy-oxophosphanium
CID 175103299
dioctoxy(oxo)phosphanium;zinc
CID 175522796

Frequently Asked Questions

What is the IUPAC name of octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium?
The IUPAC name of octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium (CID 87081062) is octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium.
What is the SMILES notation for octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium?
The canonical SMILES for octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium is CCCCCCCC.CCCCP(C)(CCCC)(CCCC)O[P+](=O)OP(C)(CCCC)(CCCC)CCCC.
What is the InChIKey of octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium?
The InChIKey is NLXFXIBJAOFZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H60O3P3.C8H18/c1-9-15-21-31(7,22-16-10-2,23-17-11-3)28-30(27)29-32(8,24-18-12-4,25-19-13-5)26-20-14-6;1-3-5-7-8-6-4-2/h9-26H2,1-8H3;3-8H2,1-2H3/q+1;.
What are the key properties of octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium?
octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium has a molecular weight of 627.92 g/mol, XLogP of 14.04, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octane;oxo-bis[[tributyl(methyl)-λ5-phosphanyl]oxy]phosphanium is sourced from PubChem (CID 87081062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).