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

C46H101N2O4P — CID 19078835

IUPAC2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)
SMILESCCCCC(CC)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/2C19H42N.C8H19O4P/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-5-6-8(4-2)7-12-13(9,10)11/h2*5-19H2,1-4H3;8H,3-7H2,1-2H3,(H2,9,10,11)/q2*+1;/p-2
InChIKeyKDGCWUPZMHJTEN-UHFFFAOYSA-L
MW777.30 g/mol
LogP13.40
Rot. Bonds37

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

2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium) (PubChem CID 19078835) has the molecular formula C46H101N2O4P and a molecular weight of 777.30 g/mol. Its IUPAC name is 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium).

Molecular Properties

Compound Name2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)
PubChem CID19078835
Molecular FormulaC46H101N2O4P
Molecular Weight777.30 g/mol
Exact Mass776.75
IUPAC Name2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)
SMILESCCCCC(CC)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C
InChIInChI=1S/2C19H42N.C8H19O4P/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-5-6-8(4-2)7-12-13(9,10)11/h2*5-19H2,1-4H3;8H,3-7H2,1-2H3,(H2,9,10,11)/q2*+1;/p-2
InChIKeyKDGCWUPZMHJTEN-UHFFFAOYSA-L
XLogP13.40
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.30
LogP ≤ 513.40
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dipotassium;2-butyldecyl phosphate
CID 172796853
bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium
CID 89486174
dipotassium;2-hexyldecyl phosphate
CID 56842986
magnesium 2-decyltetradecyl phosphate
CID 172850772
decyl(trimethyl)azanium;2-ethylhexyl sulfate
CID 87665713
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
disodium;2-propylhexyl phosphate
CID 153363799
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)?
The IUPAC name of 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium) (CID 19078835) is 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium).
What is the SMILES notation for 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)?
The canonical SMILES for 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium) is CCCCC(CC)COP(=O)([O-])[O-].CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.
What is the InChIKey of 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)?
The InChIKey is KDGCWUPZMHJTEN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H42N.C8H19O4P/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-3-5-6-8(4-2)7-12-13(9,10)11/h2*5-19H2,1-4H3;8H,3-7H2,1-2H3,(H2,9,10,11)/q2*+1;/p-2.
What are the key properties of 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium)?
2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium) has a molecular weight of 777.30 g/mol, XLogP of 13.40, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl phosphate;bis(hexadecyl(trimethyl)azanium) is sourced from PubChem (CID 19078835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).