bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium

C21H48NO5P — CID 89486174

IUPACbis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.C[N+](C)(C)CCO
InChIInChI=1S/C16H35O4P.C5H14NO/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-6(2,3)4-5-7/h15-16H,5-14H2,1-4H3,(H,17,18);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeySLWDUIZLNWNBIQ-UHFFFAOYSA-M
MW425.59 g/mol
LogP4.61
Rot. Bonds16

About bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium

bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 89486174) has the molecular formula C21H48NO5P and a molecular weight of 425.59 g/mol. Its IUPAC name is bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namebis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium
PubChem CID89486174
Molecular FormulaC21H48NO5P
Molecular Weight425.59 g/mol
Exact Mass425.33
IUPAC Namebis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.C[N+](C)(C)CCO
InChIInChI=1S/C16H35O4P.C5H14NO/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-6(2,3)4-5-7/h15-16H,5-14H2,1-4H3,(H,17,18);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeySLWDUIZLNWNBIQ-UHFFFAOYSA-M
XLogP4.61
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
potassium;bis(2-ethylhexyl) phosphate;urea
CID 174839333
2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)
CID 19078835
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87313591
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
CID 131883274
CID 131883274
2-ethylhexyl octan-2-yl phosphate
CID 18459399
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
2-[bis(2-ethylhexoxy)phosphoryl-(2-hydroxyethyl)amino]ethanol
CID 21256159
2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691859

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium (CID 89486174) is bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium is CCCCC(CC)COP(=O)([O-])OCC(CC)CCCC.C[N+](C)(C)CCO.
What is the InChIKey of bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is SLWDUIZLNWNBIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.C5H14NO/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-6(2,3)4-5-7/h15-16H,5-14H2,1-4H3,(H,17,18);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 425.59 g/mol, XLogP of 4.61, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 89486174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).