aziridine;bis(2-ethylhexyl) hydrogen phosphate

C18H40NO4P — CID 161127551

IUPACaziridine;bis(2-ethylhexyl) hydrogen phosphate
SMILESC1CN1.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P.C2H5N/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2-3-1/h15-16H,5-14H2,1-4H3,(H,17,18);3H,1-2H2
InChIKeyULTHYMQPQLZLGV-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.14
Rot. Bonds14

About aziridine;bis(2-ethylhexyl) hydrogen phosphate

aziridine;bis(2-ethylhexyl) hydrogen phosphate (PubChem CID 161127551) has the molecular formula C18H40NO4P and a molecular weight of 365.50 g/mol. Its IUPAC name is aziridine;bis(2-ethylhexyl) hydrogen phosphate.

Molecular Properties

Compound Nameaziridine;bis(2-ethylhexyl) hydrogen phosphate
PubChem CID161127551
Molecular FormulaC18H40NO4P
Molecular Weight365.50 g/mol
Exact Mass365.27
IUPAC Nameaziridine;bis(2-ethylhexyl) hydrogen phosphate
SMILESC1CN1.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P.C2H5N/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2-3-1/h15-16H,5-14H2,1-4H3,(H,17,18);3H,1-2H2
InChIKeyULTHYMQPQLZLGV-UHFFFAOYSA-N
XLogP5.14
TPSA77.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
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
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247

Frequently Asked Questions

What is the IUPAC name of aziridine;bis(2-ethylhexyl) hydrogen phosphate?
The IUPAC name of aziridine;bis(2-ethylhexyl) hydrogen phosphate (CID 161127551) is aziridine;bis(2-ethylhexyl) hydrogen phosphate.
What is the SMILES notation for aziridine;bis(2-ethylhexyl) hydrogen phosphate?
The canonical SMILES for aziridine;bis(2-ethylhexyl) hydrogen phosphate is C1CN1.CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.
What is the InChIKey of aziridine;bis(2-ethylhexyl) hydrogen phosphate?
The InChIKey is ULTHYMQPQLZLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C2H5N/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;1-2-3-1/h15-16H,5-14H2,1-4H3,(H,17,18);3H,1-2H2.
What are the key properties of aziridine;bis(2-ethylhexyl) hydrogen phosphate?
aziridine;bis(2-ethylhexyl) hydrogen phosphate has a molecular weight of 365.50 g/mol, XLogP of 5.14, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;bis(2-ethylhexyl) hydrogen phosphate is sourced from PubChem (CID 161127551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).