tris(2-ethylhexyl)-hexylphosphanium

C30H64P+ — CID 171726579

IUPACtris(2-ethylhexyl)-hexylphosphanium
SMILESCCCCCC[P+](CC(CC)CCCC)(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H64P/c1-8-15-19-20-24-31(25-28(12-5)21-16-9-2,26-29(13-6)22-17-10-3)27-30(14-7)23-18-11-4/h28-30H,8-27H2,1-7H3/q+1
InChIKeyUSKUBCFPCVPZDY-UHFFFAOYSA-N
MW455.82 g/mol
LogP11.23
Rot. Bonds23

About tris(2-ethylhexyl)-hexylphosphanium

tris(2-ethylhexyl)-hexylphosphanium (PubChem CID 171726579) has the molecular formula C30H64P+ and a molecular weight of 455.82 g/mol. Its IUPAC name is tris(2-ethylhexyl)-hexylphosphanium.

Molecular Properties

Compound Nametris(2-ethylhexyl)-hexylphosphanium
PubChem CID171726579
Molecular FormulaC30H64P+
Molecular Weight455.82 g/mol
Exact Mass455.47
IUPAC Nametris(2-ethylhexyl)-hexylphosphanium
SMILESCCCCCC[P+](CC(CC)CCCC)(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C30H64P/c1-8-15-19-20-24-31(25-28(12-5)21-16-9-2,26-29(13-6)22-17-10-3)27-30(14-7)23-18-11-4/h28-30H,8-27H2,1-7H3/q+1
InChIKeyUSKUBCFPCVPZDY-UHFFFAOYSA-N
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 511.23
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

tributyl(2-ethylhexyl)phosphanium
CID 20519085
tributyl(2-hexadecylicosyl)phosphanium bromide
CID 11285775
butyl-ethyl-dioctylphosphanium
CID 87508514
butyl-diethyl-hexylphosphanium
CID 87509146
tributyl(icosyl)phosphanium
CID 23086982
tributyl(tridecyl)phosphanium
CID 87194469
butyl(triheptyl)phosphanium
CID 87777247
icosyl-tris(2-methylpropyl)phosphanium
CID 18419786
triethyl(octyl)phosphanium
CID 18769208
tributyl(pentadecyl)phosphanium bromide
CID 86639781
3-ethylpentacosane
CID 22224239
didecyl(diethyl)phosphanium
CID 87777324

Frequently Asked Questions

What is the IUPAC name of tris(2-ethylhexyl)-hexylphosphanium?
The IUPAC name of tris(2-ethylhexyl)-hexylphosphanium (CID 171726579) is tris(2-ethylhexyl)-hexylphosphanium.
What is the SMILES notation for tris(2-ethylhexyl)-hexylphosphanium?
The canonical SMILES for tris(2-ethylhexyl)-hexylphosphanium is CCCCCC[P+](CC(CC)CCCC)(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of tris(2-ethylhexyl)-hexylphosphanium?
The InChIKey is USKUBCFPCVPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64P/c1-8-15-19-20-24-31(25-28(12-5)21-16-9-2,26-29(13-6)22-17-10-3)27-30(14-7)23-18-11-4/h28-30H,8-27H2,1-7H3/q+1.
What are the key properties of tris(2-ethylhexyl)-hexylphosphanium?
tris(2-ethylhexyl)-hexylphosphanium has a molecular weight of 455.82 g/mol, XLogP of 11.23, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-ethylhexyl)-hexylphosphanium is sourced from PubChem (CID 171726579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).