2-butoxyethyl(tridodecyl)phosphanium

C42H88OP+ — CID 59274496

IUPAC2-butoxyethyl(tridodecyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCOCCCC
InChIInChI=1S/C42H88OP/c1-5-9-13-16-19-22-25-28-31-34-39-44(42-38-43-37-12-8-4,40-35-32-29-26-23-20-17-14-10-6-2)41-36-33-30-27-24-21-18-15-11-7-3/h5-42H2,1-4H3/q+1
InChIKeyOWHFWGTZOGLHKN-UHFFFAOYSA-N
MW640.14 g/mol
LogP15.58
Rot. Bonds39

About 2-butoxyethyl(tridodecyl)phosphanium

2-butoxyethyl(tridodecyl)phosphanium (PubChem CID 59274496) has the molecular formula C42H88OP+ and a molecular weight of 640.14 g/mol. Its IUPAC name is 2-butoxyethyl(tridodecyl)phosphanium.

Molecular Properties

Compound Name2-butoxyethyl(tridodecyl)phosphanium
PubChem CID59274496
Molecular FormulaC42H88OP+
Molecular Weight640.14 g/mol
Exact Mass639.66
IUPAC Name2-butoxyethyl(tridodecyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCOCCCC
InChIInChI=1S/C42H88OP/c1-5-9-13-16-19-22-25-28-31-34-39-44(42-38-43-37-12-8-4,40-35-32-29-26-23-20-17-14-10-6-2)41-36-33-30-27-24-21-18-15-11-7-3/h5-42H2,1-4H3/q+1
InChIKeyOWHFWGTZOGLHKN-UHFFFAOYSA-N
XLogP15.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-(2-methoxyethoxy)ethyl-trioctylphosphanium
CID 87729688
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
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
CID 158334391
tridodecyl(heptyl)phosphanium
CID 87810947
trioctyl(undecyl)phosphanium
CID 87776674
tripentyl(tridecyl)phosphanium
CID 87194414

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl(tridodecyl)phosphanium?
The IUPAC name of 2-butoxyethyl(tridodecyl)phosphanium (CID 59274496) is 2-butoxyethyl(tridodecyl)phosphanium.
What is the SMILES notation for 2-butoxyethyl(tridodecyl)phosphanium?
The canonical SMILES for 2-butoxyethyl(tridodecyl)phosphanium is CCCCCCCCCCCC[P+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCOCCCC.
What is the InChIKey of 2-butoxyethyl(tridodecyl)phosphanium?
The InChIKey is OWHFWGTZOGLHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88OP/c1-5-9-13-16-19-22-25-28-31-34-39-44(42-38-43-37-12-8-4,40-35-32-29-26-23-20-17-14-10-6-2)41-36-33-30-27-24-21-18-15-11-7-3/h5-42H2,1-4H3/q+1.
What are the key properties of 2-butoxyethyl(tridodecyl)phosphanium?
2-butoxyethyl(tridodecyl)phosphanium has a molecular weight of 640.14 g/mol, XLogP of 15.58, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl(tridodecyl)phosphanium is sourced from PubChem (CID 59274496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).