2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate

C50H99N2O6P — CID 165213989

IUPAC2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-49(53)48(47-58-59(55,56)57-46-45-51)52-50(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,48-49,53H,3-32,34,36-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b35-33+,43-41+
InChIKeyGCNYBHJGIFQCSD-YKNDRTLESA-N
MW855.32 g/mol
LogP14.90
Rot. Bonds48

About 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate

2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate (PubChem CID 165213989) has the molecular formula C50H99N2O6P and a molecular weight of 855.32 g/mol. Its IUPAC name is 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
PubChem CID165213989
Molecular FormulaC50H99N2O6P
Molecular Weight855.32 g/mol
Exact Mass854.72
IUPAC Name2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-49(53)48(47-58-59(55,56)57-46-45-51)52-50(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,48-49,53H,3-32,34,36-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b35-33+,43-41+
InChIKeyGCNYBHJGIFQCSD-YKNDRTLESA-N
XLogP14.90
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.32
LogP ≤ 514.90
H-Bond Donors ≤ 54
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-aminoethyl [(4E,8E)-2-(heptadecanoylamino)-3-hydroxytetradeca-4,8-dienyl] hydrogen phosphate
CID 165313515
2-aminoethyl [(4E,8E)-2-[[(Z)-hexacos-15-enoyl]amino]-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165258893
2-aminoethyl [(4E,8E)-2-(hexadecanoylamino)-3-hydroxydocosa-4,8-dienyl] hydrogen phosphate
CID 165284852
2-aminoethyl [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]hexacosa-4,8-dienyl] hydrogen phosphate
CID 165181800
2-aminoethyl [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] hydrogen phosphate
CID 165314572
2-aminoethyl [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tetradeca-4,8-dienyl] hydrogen phosphate
CID 165192514
2-aminoethyl [(4E,8E)-2-(dodecanoylamino)-3-hydroxypentacosa-4,8-dienyl] hydrogen phosphate
CID 165191704
2-aminoethyl [(4E,8E,12E)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165223725
2-aminoethyl [(4E,8E)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexadeca-4,8-dienyl] hydrogen phosphate
CID 165181006
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]pentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165254463
2-aminoethyl [(4E,8E,12E)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]icosa-4,8,12-trienyl] hydrogen phosphate
CID 165272020
2-aminoethyl [(4E,8E,12E)-2-(henicosanoylamino)-3-hydroxypentacosa-4,8,12-trienyl] hydrogen phosphate
CID 165327542

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate?
The IUPAC name of 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate (CID 165213989) is 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate?
The canonical SMILES for 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate is CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate?
The InChIKey is GCNYBHJGIFQCSD-YKNDRTLESA-N. The full InChI is InChI=1S/C50H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-49(53)48(47-58-59(55,56)57-46-45-51)52-50(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,48-49,53H,3-32,34,36-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b35-33+,43-41+.
What are the key properties of 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate?
2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate has a molecular weight of 855.32 g/mol, XLogP of 14.90, 48 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl [(4E,8E)-2-(docosanoylamino)-3-hydroxyhexacosa-4,8-dienyl] hydrogen phosphate is sourced from PubChem (CID 165213989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).