dimethyl phosphate;tributyl(dodecyl)phosphanium

C26H58O4P2 — CID 160807591

IUPACdimethyl phosphate;tributyl(dodecyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.COP(=O)([O-])OC
InChIInChI=1S/C24H52P.C2H7O4P/c1-5-9-13-14-15-16-17-18-19-20-24-25(21-10-6-2,22-11-7-3)23-12-8-4;1-5-7(3,4)6-2/h5-24H2,1-4H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeySDWWUVIYDIWROA-UHFFFAOYSA-M
MW496.69 g/mol
LogP9.07
Rot. Bonds22

About dimethyl phosphate;tributyl(dodecyl)phosphanium

dimethyl phosphate;tributyl(dodecyl)phosphanium (PubChem CID 160807591) has the molecular formula C26H58O4P2 and a molecular weight of 496.69 g/mol. Its IUPAC name is dimethyl phosphate;tributyl(dodecyl)phosphanium.

Molecular Properties

Compound Namedimethyl phosphate;tributyl(dodecyl)phosphanium
PubChem CID160807591
Molecular FormulaC26H58O4P2
Molecular Weight496.69 g/mol
Exact Mass496.38
IUPAC Namedimethyl phosphate;tributyl(dodecyl)phosphanium
SMILESCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.COP(=O)([O-])OC
InChIInChI=1S/C24H52P.C2H7O4P/c1-5-9-13-14-15-16-17-18-19-20-24-25(21-10-6-2,22-11-7-3)23-12-8-4;1-5-7(3,4)6-2/h5-24H2,1-4H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeySDWWUVIYDIWROA-UHFFFAOYSA-M
XLogP9.07
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dimethyl phosphate;triethyl(octyl)phosphanium
CID 87571418
ethyl methyl phosphate;tetrapentylphosphanium
CID 89312416
dimethyl phosphate;tetrapropylphosphanium
CID 87475978
propyl phosphate;bis(tetrahexylphosphanium)
CID 87474397
tributyl(icosyl)phosphanium
CID 23086982
tributyl(tridecyl)phosphanium
CID 87194469
butyl(triheptyl)phosphanium
CID 87777247
tributyl(pentadecyl)phosphanium bromide
CID 86639781
antimony(3+);tributyl(dodecyl)phosphanium
CID 158196922
tributyl(tetradecyl)phosphanium;hydrochloride
CID 174356209
dibutyl(didecyl)phosphanium chloride
CID 87777295
azane;tributyl(hexadecyl)phosphanium
CID 172712894

Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;tributyl(dodecyl)phosphanium?
The IUPAC name of dimethyl phosphate;tributyl(dodecyl)phosphanium (CID 160807591) is dimethyl phosphate;tributyl(dodecyl)phosphanium.
What is the SMILES notation for dimethyl phosphate;tributyl(dodecyl)phosphanium?
The canonical SMILES for dimethyl phosphate;tributyl(dodecyl)phosphanium is CCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.COP(=O)([O-])OC.
What is the InChIKey of dimethyl phosphate;tributyl(dodecyl)phosphanium?
The InChIKey is SDWWUVIYDIWROA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H52P.C2H7O4P/c1-5-9-13-14-15-16-17-18-19-20-24-25(21-10-6-2,22-11-7-3)23-12-8-4;1-5-7(3,4)6-2/h5-24H2,1-4H3;1-2H3,(H,3,4)/q+1;/p-1.
What are the key properties of dimethyl phosphate;tributyl(dodecyl)phosphanium?
dimethyl phosphate;tributyl(dodecyl)phosphanium has a molecular weight of 496.69 g/mol, XLogP of 9.07, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;tributyl(dodecyl)phosphanium is sourced from PubChem (CID 160807591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).