2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium

C38H78N2O6P+ — CID 101264393

IUPAC2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium
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)/p+1/b31-29+/t36-,37+/m0/s1
InChIKeyODXAYQMCAAQOSY-YPDYIYJKSA-O
MW690.02 g/mol
LogP9.73
Rot. Bonds37

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium (PubChem CID 101264393) has the molecular formula C38H78N2O6P+ and a molecular weight of 690.02 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium
PubChem CID101264393
Molecular FormulaC38H78N2O6P+
Molecular Weight690.02 g/mol
Exact Mass689.56
IUPAC Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium
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)/p+1/b31-29+/t36-,37+/m0/s1
InChIKeyODXAYQMCAAQOSY-YPDYIYJKSA-O
XLogP9.73
TPSA132.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.02
LogP ≤ 59.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-aminoethyl [(E)-3-hydroxy-2-(nonadecanoylamino)pentadec-4-enyl] hydrogen phosphate
CID 165261451
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxypentacos-4-enyl] hydrogen phosphate
CID 165255094
2-aminoethyl [(E)-3-hydroxy-2-(octadecanoylamino)docos-4-enyl] hydrogen phosphate
CID 165182755
2-aminoethyl [(E)-2-(hexadecanoylamino)-3-hydroxytetracos-4-enyl] hydrogen phosphate
CID 165267570
2-aminoethyl [(E)-3-hydroxy-2-(tetradecanoylamino)henicos-4-enyl] hydrogen phosphate
CID 165259662
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)hexadec-4-enyl] hydrogen phosphate
CID 70699009
2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
CID 70699006
2-aminoethyl [(E)-2-(docosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165327909
2-aminoethyl [(E)-2-(dodecanoylamino)-3-hydroxydocos-4-enyl] hydrogen phosphate
CID 165250820
2-aminoethyl [(E)-3-hydroxy-2-(icosanoylamino)tridec-4-enyl] hydrogen phosphate
CID 165258419
2-aminoethyl [(E)-2-(henicosanoylamino)-3-hydroxytricos-4-enyl] hydrogen phosphate
CID 165248891
2-aminoethyl [(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] hydrogen phosphate
CID 165277444

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium?
The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium (CID 101264393) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium?
The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[NH3+])NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium?
The InChIKey is ODXAYQMCAAQOSY-YPDYIYJKSA-O. 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)/p+1/b31-29+/t36-,37+/m0/s1.
What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium?
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium has a molecular weight of 690.02 g/mol, XLogP of 9.73, 37 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enoxy]phosphoryl]oxyethylazanium is sourced from PubChem (CID 101264393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).