[(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H75N2O6P — CID 138158123

IUPAC[(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-15-13-11-9-7-2/h7,9,15,24,30,32,37-38,42H,6,8,10-14,16-23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b9-7+,24-15+,32-30+
InChIKeyGBDGUXHJTBMWBF-OMFLXTCPSA-N
MW699.01 g/mol
LogP9.33
Rot. Bonds34

About [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138158123) has the molecular formula C39H75N2O6P and a molecular weight of 699.01 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138158123
Molecular FormulaC39H75N2O6P
Molecular Weight699.01 g/mol
Exact Mass698.54
IUPAC Name[(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H75N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-15-13-11-9-7-2/h7,9,15,24,30,32,37-38,42H,6,8,10-14,16-23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b9-7+,24-15+,32-30+
InChIKeyGBDGUXHJTBMWBF-OMFLXTCPSA-N
XLogP9.33
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.01
LogP ≤ 59.33
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138299275
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138184187
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetradec-9-enoyl]amino]tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138134079
[(2S,3R,4E,8E)-3-hydroxy-2-(tricosanoylamino)heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134771539
[(4E,8E)-3-hydroxy-2-[[(Z)-octadec-11-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138235484
[(4E,8E,12E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138213288
[(4E,8E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxyhexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138253233
[(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164504580
[(2S,3R,4E,8E)-3-hydroxy-2-(octadecanoylamino)icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134739412
[(4E,8E,12E)-2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxynonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138287134
[(4E,8E,12E)-2-(hentetracontanoylamino)-3-hydroxytritriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164509187
[(2S,3R,4E,8E)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134736401

Frequently Asked Questions

What is the IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138158123) is [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is C/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is GBDGUXHJTBMWBF-OMFLXTCPSA-N. The full InChI is InChI=1S/C39H75N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-15-13-11-9-7-2/h7,9,15,24,30,32,37-38,42H,6,8,10-14,16-23,25-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b9-7+,24-15+,32-30+.
What are the key properties of [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 699.01 g/mol, XLogP of 9.33, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E,12E)-3-hydroxy-2-(icosanoylamino)tetradeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138158123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).