trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium

C52H110P2+2 — CID 158334391

IUPACtrihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
SMILESCCCCCCCC[P+](CCCCCC)(CCCCCCCC)CCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C52H110P2/c1-7-13-19-25-33-41-49-54(48-40-24-18-12-6,50-42-34-26-20-14-8-2)52-44-36-32-30-28-27-29-31-35-43-51-53(45-37-21-15-9-3,46-38-22-16-10-4)47-39-23-17-11-5/h7-52H2,1-6H3/q+2
InChIKeyDZTCDMJUFABZEI-UHFFFAOYSA-N
MW797.40 g/mol
LogP19.96
Rot. Bonds47

About trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium

trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium (PubChem CID 158334391) has the molecular formula C52H110P2+2 and a molecular weight of 797.40 g/mol. Its IUPAC name is trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium.

Molecular Properties

Compound Nametrihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
PubChem CID158334391
Molecular FormulaC52H110P2+2
Molecular Weight797.40 g/mol
Exact Mass796.81
IUPAC Nametrihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
SMILESCCCCCCCC[P+](CCCCCC)(CCCCCCCC)CCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
InChIInChI=1S/C52H110P2/c1-7-13-19-25-33-41-49-54(48-40-24-18-12-6,50-42-34-26-20-14-8-2)52-44-36-32-30-28-27-29-31-35-43-51-53(45-37-21-15-9-3,46-38-22-16-10-4)47-39-23-17-11-5/h7-52H2,1-6H3/q+2
InChIKeyDZTCDMJUFABZEI-UHFFFAOYSA-N
XLogP19.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds47
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.40
LogP ≤ 519.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

tri(heptadecyl)-pentadecylphosphanium
CID 87810198
heptyl-tri(undecyl)phosphanium
CID 87895668
tri(nonadecyl)-undecylphosphanium
CID 87808807
heptyl-tri(tetradecyl)phosphanium
CID 87807444
tri(nonyl)-octylphosphanium
CID 87811687
dodecyl-tri(tetradecyl)phosphanium
CID 87807387
dihexyl(dioctyl)phosphanium
CID 87323731
tridodecyl(heptyl)phosphanium
CID 87810947
trioctyl(undecyl)phosphanium
CID 87776674
tripentyl(tridecyl)phosphanium
CID 87194414
nonyl-tri(pentadecyl)phosphanium
CID 87807671
butyl(triheptyl)phosphanium
CID 87777247

Frequently Asked Questions

What is the IUPAC name of trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium?
The IUPAC name of trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium (CID 158334391) is trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium.
What is the SMILES notation for trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium?
The canonical SMILES for trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium is CCCCCCCC[P+](CCCCCC)(CCCCCCCC)CCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.
What is the InChIKey of trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium?
The InChIKey is DZTCDMJUFABZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H110P2/c1-7-13-19-25-33-41-49-54(48-40-24-18-12-6,50-42-34-26-20-14-8-2)52-44-36-32-30-28-27-29-31-35-43-51-53(45-37-21-15-9-3,46-38-22-16-10-4)47-39-23-17-11-5/h7-52H2,1-6H3/q+2.
What are the key properties of trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium?
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium has a molecular weight of 797.40 g/mol, XLogP of 19.96, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium is sourced from PubChem (CID 158334391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).