2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate

C38H77N2O6P — CID 58630937

IUPAC2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate
SMILESCCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N2O6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,36-37,41H,3-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b31-29-/t36-,37+/m0/s1
InChIKeyODXAYQMCAAQOSY-HEEHXVFUSA-N
MW689.02 g/mol
LogP9.09
Rot. Bonds37

About 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate

2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate (PubChem CID 58630937) has the molecular formula C38H77N2O6P and a molecular weight of 689.02 g/mol. Its IUPAC name is 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate.

Molecular Properties

Compound Name2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate
PubChem CID58630937
Molecular FormulaC38H77N2O6P
Molecular Weight689.02 g/mol
Exact Mass688.55
IUPAC Name2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate
SMILESCCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H77N2O6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,36-37,41H,3-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b31-29-/t36-,37+/m0/s1
InChIKeyODXAYQMCAAQOSY-HEEHXVFUSA-N
XLogP9.09
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.02
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium
CID 101264393
[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134748113
[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138255181
[(E)-3-hydroxy-2-(tetratriacontanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138311211
[(E)-3-hydroxy-2-(pentadecanoylamino)triacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138220257
[(E)-3-hydroxy-2-(tridecanoylamino)nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208068
[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735913
[(E)-3-hydroxy-2-(pentacosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241222
[(E)-2-(docosanoylamino)-3-hydroxyoctacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138122106
[(E)-3-hydroxy-2-(pentadecanoylamino)pentacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138193245
[(E)-3-hydroxy-2-(tricosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138266111
[(E)-2-(hexadecanoylamino)-3-hydroxydocos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138178301

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate?
The IUPAC name of 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate (CID 58630937) is 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate.
What is the SMILES notation for 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate?
The canonical SMILES for 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate is CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](COP(=O)([O-])OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate?
The InChIKey is ODXAYQMCAAQOSY-HEEHXVFUSA-N. The full InChI is InChI=1S/C38H77N2O6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,36-37,41H,3-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b31-29-/t36-,37+/m0/s1.
What are the key properties of 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate?
2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate has a molecular weight of 689.02 g/mol, XLogP of 9.09, 37 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl [(Z,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] phosphate is sourced from PubChem (CID 58630937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).