tritert-butyl(octyl)phosphanium

C20H44P+ — CID 87254234

IUPACtritert-butyl(octyl)phosphanium
SMILESCCCCCCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H44P/c1-11-12-13-14-15-16-17-21(18(2,3)4,19(5,6)7)20(8,9)10/h11-17H2,1-10H3/q+1
InChIKeyQULUEPYRGIIOKP-UHFFFAOYSA-N
MW315.55 g/mol
LogP7.76
Rot. Bonds7

About tritert-butyl(octyl)phosphanium

tritert-butyl(octyl)phosphanium (PubChem CID 87254234) has the molecular formula C20H44P+ and a molecular weight of 315.55 g/mol. Its IUPAC name is tritert-butyl(octyl)phosphanium.

Molecular Properties

Compound Nametritert-butyl(octyl)phosphanium
PubChem CID87254234
Molecular FormulaC20H44P+
Molecular Weight315.55 g/mol
Exact Mass315.32
IUPAC Nametritert-butyl(octyl)phosphanium
SMILESCCCCCCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H44P/c1-11-12-13-14-15-16-17-21(18(2,3)4,19(5,6)7)20(8,9)10/h11-17H2,1-10H3/q+1
InChIKeyQULUEPYRGIIOKP-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.55
LogP ≤ 57.76
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

cyanoiminomethylideneazanide;tritert-butyl(octyl)phosphanium
CID 159949465
trimethyl(tritriacontyl)phosphanium
CID 118223234
trimethyl(tritetracontyl)phosphanium
CID 157055900
2,2-dimethylpropane;heptane
CID 144531055
heptatriacontyl(trimethyl)phosphanium;hexatriacontyl(trimethyl)phosphanium;dibromide
CID 158251637
dopentacontyl(trimethyl)phosphanium bromide
CID 118223258
hexyl(trimethyl)phosphanium bromide
CID 87777909
henicosyl(trimethyl)phosphanium chloride
CID 118223391
hexacosyl(trimethyl)phosphanium chloride
CID 118223241
tridodecyl(heptyl)phosphanium
CID 87810947
decyl-dimethyl-nonylphosphanium
CID 87732648
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
CID 158334391

Frequently Asked Questions

What is the IUPAC name of tritert-butyl(octyl)phosphanium?
The IUPAC name of tritert-butyl(octyl)phosphanium (CID 87254234) is tritert-butyl(octyl)phosphanium.
What is the SMILES notation for tritert-butyl(octyl)phosphanium?
The canonical SMILES for tritert-butyl(octyl)phosphanium is CCCCCCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of tritert-butyl(octyl)phosphanium?
The InChIKey is QULUEPYRGIIOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44P/c1-11-12-13-14-15-16-17-21(18(2,3)4,19(5,6)7)20(8,9)10/h11-17H2,1-10H3/q+1.
What are the key properties of tritert-butyl(octyl)phosphanium?
tritert-butyl(octyl)phosphanium has a molecular weight of 315.55 g/mol, XLogP of 7.76, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl(octyl)phosphanium is sourced from PubChem (CID 87254234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).