bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile

C22H39N2O4P — CID 158927135

IUPACbis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.N#Cc1ccncc1
InChIInChI=1S/C16H35O4P.C6H4N2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;7-5-6-1-3-8-4-2-6/h15-16H,5-14H2,1-4H3,(H,17,18);1-4H
InChIKeyJIOYPDFWTUIMRB-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.51
Rot. Bonds14

About bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile

bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile (PubChem CID 158927135) has the molecular formula C22H39N2O4P and a molecular weight of 426.54 g/mol. Its IUPAC name is bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile.

Molecular Properties

Compound Namebis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile
PubChem CID158927135
Molecular FormulaC22H39N2O4P
Molecular Weight426.54 g/mol
Exact Mass426.26
IUPAC Namebis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC.N#Cc1ccncc1
InChIInChI=1S/C16H35O4P.C6H4N2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;7-5-6-1-3-8-4-2-6/h15-16H,5-14H2,1-4H3,(H,17,18);1-4H
InChIKeyJIOYPDFWTUIMRB-UHFFFAOYSA-N
XLogP6.51
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.51
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

aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
bis(2-ethylhexyl) hydrogen phosphate;1-butylimidazole
CID 175738721
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
CID 87184341
CID 87184341
CID 131883274
CID 131883274
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile?
The IUPAC name of bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile (CID 158927135) is bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile.
What is the SMILES notation for bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile?
The canonical SMILES for bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile is CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.N#Cc1ccncc1.
What is the InChIKey of bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile?
The InChIKey is JIOYPDFWTUIMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C6H4N2/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;7-5-6-1-3-8-4-2-6/h15-16H,5-14H2,1-4H3,(H,17,18);1-4H.
What are the key properties of bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile?
bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile has a molecular weight of 426.54 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hydrogen phosphate;pyridine-4-carbonitrile is sourced from PubChem (CID 158927135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).