ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium

C22H50O2P2 — CID 90317907

IUPACethyl(methyl)phosphinate;trihexyl(methyl)phosphanium
SMILESCCCCCC[P+](C)(CCCCCC)CCCCCC.CCP(C)(=O)[O-]
InChIInChI=1S/C19H42P.C3H9O2P/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-3-6(2,4)5/h5-19H2,1-4H3;3H2,1-2H3,(H,4,5)/q+1;/p-1
InChIKeyQAKUMSSOUIDPLJ-UHFFFAOYSA-M
MW408.59 g/mol
LogP7.65
Rot. Bonds16

About ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium

ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium (PubChem CID 90317907) has the molecular formula C22H50O2P2 and a molecular weight of 408.59 g/mol. Its IUPAC name is ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium.

Molecular Properties

Compound Nameethyl(methyl)phosphinate;trihexyl(methyl)phosphanium
PubChem CID90317907
Molecular FormulaC22H50O2P2
Molecular Weight408.59 g/mol
Exact Mass408.33
IUPAC Nameethyl(methyl)phosphinate;trihexyl(methyl)phosphanium
SMILESCCCCCC[P+](C)(CCCCCC)CCCCCC.CCP(C)(=O)[O-]
InChIInChI=1S/C19H42P.C3H9O2P/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-3-6(2,4)5/h5-19H2,1-4H3;3H2,1-2H3,(H,4,5)/q+1;/p-1
InChIKeyQAKUMSSOUIDPLJ-UHFFFAOYSA-M
XLogP7.65
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

trihexadecyl(methyl)phosphanium
CID 22750516
triheptyl(methyl)phosphanium
CID 87447401
phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
methyl(trioctyl)phosphanium;phosphane;hydrobromide
CID 174695100
dimethyl hydrogen phosphate;methyl(trioctyl)phosphanium
CID 129073670
diphenylphosphinate;trihexyl(methyl)phosphanium
CID 18979396
sulfuric acid;trihexyl(methyl)phosphanium
CID 118386562
acetic acid;methyl(trioctyl)phosphanium;phosphane
CID 174424389
dodecyl-diethyl-methylphosphanium bromide
CID 162058265
magnesium methyl(octyl)phosphinate
CID 176884397
decan-2-yloxy(methyl)phosphinate
CID 170850603
tris(dioctan-2-yl phosphate);neodymium(3+)
CID 22237881

Frequently Asked Questions

What is the IUPAC name of ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium?
The IUPAC name of ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium (CID 90317907) is ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium.
What is the SMILES notation for ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium?
The canonical SMILES for ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium is CCCCCC[P+](C)(CCCCCC)CCCCCC.CCP(C)(=O)[O-].
What is the InChIKey of ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium?
The InChIKey is QAKUMSSOUIDPLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H42P.C3H9O2P/c1-5-8-11-14-17-20(4,18-15-12-9-6-2)19-16-13-10-7-3;1-3-6(2,4)5/h5-19H2,1-4H3;3H2,1-2H3,(H,4,5)/q+1;/p-1.
What are the key properties of ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium?
ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium has a molecular weight of 408.59 g/mol, XLogP of 7.65, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(methyl)phosphinate;trihexyl(methyl)phosphanium is sourced from PubChem (CID 90317907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).