phosphanium;acetic acid;tetrabutylphosphanium;diacetate

C22H50O6P2 — CID 159655979

IUPACphosphanium;acetic acid;tetrabutylphosphanium;diacetate
SMILESCC(=O)O.CC(=O)[O-].CC(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC.[PH4+]
InChIInChI=1S/C16H36P.3C2H4O2.H3P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-2(3)4;/h5-16H2,1-4H3;3*1H3,(H,3,4);1H3/q+1;;;;/p-1
InChIKeyMSEHYKRBJNKWCR-UHFFFAOYSA-M
MW472.58 g/mol
LogP3.60
Rot. Bonds12

About phosphanium;acetic acid;tetrabutylphosphanium;diacetate

phosphanium;acetic acid;tetrabutylphosphanium;diacetate (PubChem CID 159655979) has the molecular formula C22H50O6P2 and a molecular weight of 472.58 g/mol. Its IUPAC name is phosphanium;acetic acid;tetrabutylphosphanium;diacetate.

Molecular Properties

Compound Namephosphanium;acetic acid;tetrabutylphosphanium;diacetate
PubChem CID159655979
Molecular FormulaC22H50O6P2
Molecular Weight472.58 g/mol
Exact Mass472.31
IUPAC Namephosphanium;acetic acid;tetrabutylphosphanium;diacetate
SMILESCC(=O)O.CC(=O)[O-].CC(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC.[PH4+]
InChIInChI=1S/C16H36P.3C2H4O2.H3P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-2(3)4;/h5-16H2,1-4H3;3*1H3,(H,3,4);1H3/q+1;;;;/p-1
InChIKeyMSEHYKRBJNKWCR-UHFFFAOYSA-M
XLogP3.60
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

hydrogen carbonate;bis(tetrabutylphosphanium)
CID 139200490
propanedioic acid;tetrabutylphosphanium
CID 87768954
tetrabutylphosphanium;2,2,2-trifluoroacetate
CID 87558348
tributyl(3-oxobutyl)phosphanium
CID 102322083
acetic acid;nonan-5-ol
CID 53445479
dibutyl(diphenyl)phosphanium acetate
CID 175126933
tributyl(2-methoxypropyl)phosphanium acetate
CID 87276680
zinc;hexane;diacetate
CID 174575867
acetic acid;ethyl(trioctyl)phosphanium;phosphane
CID 174682784
acetic acid;4-octan-4-yloxyoctane
CID 175036803
tetrabutylphosphanium;tin(4+)
CID 160650774
tributyl(carboxymethyl)phosphanium;hydrochloride
CID 87779051

Frequently Asked Questions

What is the IUPAC name of phosphanium;acetic acid;tetrabutylphosphanium;diacetate?
The IUPAC name of phosphanium;acetic acid;tetrabutylphosphanium;diacetate (CID 159655979) is phosphanium;acetic acid;tetrabutylphosphanium;diacetate.
What is the SMILES notation for phosphanium;acetic acid;tetrabutylphosphanium;diacetate?
The canonical SMILES for phosphanium;acetic acid;tetrabutylphosphanium;diacetate is CC(=O)O.CC(=O)[O-].CC(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC.[PH4+].
What is the InChIKey of phosphanium;acetic acid;tetrabutylphosphanium;diacetate?
The InChIKey is MSEHYKRBJNKWCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36P.3C2H4O2.H3P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3*1-2(3)4;/h5-16H2,1-4H3;3*1H3,(H,3,4);1H3/q+1;;;;/p-1.
What are the key properties of phosphanium;acetic acid;tetrabutylphosphanium;diacetate?
phosphanium;acetic acid;tetrabutylphosphanium;diacetate has a molecular weight of 472.58 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphanium;acetic acid;tetrabutylphosphanium;diacetate is sourced from PubChem (CID 159655979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).