2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate

C46H91N2O7P — CID 165219327

IUPAC2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H91N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(50)44(42-55-56(52,53)54-40-39-47)48-46(51)41-43(49)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h28,30,36,38,43-45,49-50H,3-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b30-28+,38-36+
InChIKeyGXWGQKSGLMDFFK-INARCNGISA-N
MW815.21 g/mol
LogP12.31
Rot. Bonds44

About 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165219327) has the molecular formula C46H91N2O7P and a molecular weight of 815.21 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate
PubChem CID165219327
Molecular FormulaC46H91N2O7P
Molecular Weight815.21 g/mol
Exact Mass814.66
IUPAC Name2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C46H91N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(50)44(42-55-56(52,53)54-40-39-47)48-46(51)41-43(49)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h28,30,36,38,43-45,49-50H,3-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b30-28+,38-36+
InChIKeyGXWGQKSGLMDFFK-INARCNGISA-N
XLogP12.31
TPSA151.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.21
LogP ≤ 512.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyicosanoylamino)octadeca-4,8,12-trienyl] hydrogen phosphate
CID 165333857
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)icosa-4,8-dienyl] hydrogen phosphate
CID 165228913
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosa-4,8,12-trienyl] hydrogen phosphate
CID 165203550
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxytetracosanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
CID 165224942
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)pentadeca-4,8-dienyl] hydrogen phosphate
CID 165277556
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxyoctadec-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165279660
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxydodecanoylamino)tetracosa-4,8-dienyl] hydrogen phosphate
CID 165295138
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]docosa-4,8-dienyl] hydrogen phosphate
CID 165331302
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxypentacosanoylamino)nonadeca-4,8,12-trienyl] hydrogen phosphate
CID 165314309
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-3-hydroxypentacos-11-enoyl]amino]nonadeca-4,8,12-trienyl] hydrogen phosphate
CID 165218230
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxypentadecanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
CID 165213403
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-(3-hydroxytricosanoylamino)pentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165274333

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate (CID 165219327) is 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate?
The InChIKey is GXWGQKSGLMDFFK-INARCNGISA-N. The full InChI is InChI=1S/C46H91N2O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(50)44(42-55-56(52,53)54-40-39-47)48-46(51)41-43(49)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h28,30,36,38,43-45,49-50H,3-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b30-28+,38-36+.
What are the key properties of 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 815.21 g/mol, XLogP of 12.31, 44 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E)-3-hydroxy-2-(3-hydroxynonadecanoylamino)pentacosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165219327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).