5,6-dibutyldodecan-5-yl(trioctyl)phosphanium

C44H92P+ — CID 118674362

IUPAC5,6-dibutyldodecan-5-yl(trioctyl)phosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)C(CCCC)(CCCC)C(CCCC)CCCCCC
InChIInChI=1S/C44H92P/c1-8-15-22-26-29-33-40-45(41-34-30-27-23-16-9-2,42-35-31-28-24-17-10-3)44(38-20-13-6,39-21-14-7)43(36-19-12-5)37-32-25-18-11-4/h43H,8-42H2,1-7H3/q+1
InChIKeyDQYHUPWWORKCLK-UHFFFAOYSA-N
MW652.19 g/mol
LogP16.98
Rot. Bonds37

About 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium

5,6-dibutyldodecan-5-yl(trioctyl)phosphanium (PubChem CID 118674362) has the molecular formula C44H92P+ and a molecular weight of 652.19 g/mol. Its IUPAC name is 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium.

Molecular Properties

Compound Name5,6-dibutyldodecan-5-yl(trioctyl)phosphanium
PubChem CID118674362
Molecular FormulaC44H92P+
Molecular Weight652.19 g/mol
Exact Mass651.69
IUPAC Name5,6-dibutyldodecan-5-yl(trioctyl)phosphanium
SMILESCCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)C(CCCC)(CCCC)C(CCCC)CCCCCC
InChIInChI=1S/C44H92P/c1-8-15-22-26-29-33-40-45(41-34-30-27-23-16-9-2,42-35-31-28-24-17-10-3)44(38-20-13-6,39-21-14-7)43(36-19-12-5)37-32-25-18-11-4/h43H,8-42H2,1-7H3/q+1
InChIKeyDQYHUPWWORKCLK-UHFFFAOYSA-N
XLogP16.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 516.98
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

5,6-dibutyldodecan-5-ol
CID 91807952
5,6-dibutyloctadecan-5-ylphosphanium chloride
CID 3019009
5,6-dibutylicosan-5-ylazanium bromide
CID 3014489
5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
5,5-dibutyl-6-propyltetradecane
CID 151501472
20-heptadecyl-19-hexadecyl-20-octadecylnonatriacontane
CID 91224963
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
10-butyl-9-octyloctadecan-9-ol
CID 91405283

Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium?
The IUPAC name of 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium (CID 118674362) is 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium.
What is the SMILES notation for 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium?
The canonical SMILES for 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium is CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)C(CCCC)(CCCC)C(CCCC)CCCCCC.
What is the InChIKey of 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium?
The InChIKey is DQYHUPWWORKCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92P/c1-8-15-22-26-29-33-40-45(41-34-30-27-23-16-9-2,42-35-31-28-24-17-10-3)44(38-20-13-6,39-21-14-7)43(36-19-12-5)37-32-25-18-11-4/h43H,8-42H2,1-7H3/q+1.
What are the key properties of 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium?
5,6-dibutyldodecan-5-yl(trioctyl)phosphanium has a molecular weight of 652.19 g/mol, XLogP of 16.98, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyldodecan-5-yl(trioctyl)phosphanium is sourced from PubChem (CID 118674362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).