[(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H83N2O6P — CID 164504549

IUPAC[(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC
InChIInChI=1S/C42H83N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-15-13-11-9-7-2/h27-28,33,35,40-41,45H,6-26,29-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b28-27+,35-33+
InChIKeyZOFJKSCYIVPQHK-YHEGTPTNSA-N
MW743.11 g/mol
LogP10.72
Rot. Bonds38

About [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164504549) has the molecular formula C42H83N2O6P and a molecular weight of 743.11 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164504549
Molecular FormulaC42H83N2O6P
Molecular Weight743.11 g/mol
Exact Mass742.60
IUPAC Name[(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC
InChIInChI=1S/C42H83N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-15-13-11-9-7-2/h27-28,33,35,40-41,45H,6-26,29-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b28-27+,35-33+
InChIKeyZOFJKSCYIVPQHK-YHEGTPTNSA-N
XLogP10.72
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.11
LogP ≤ 510.72
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'}

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Related Compounds

[(4E,8E)-2-(hexacosanoylamino)-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138289241
[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138168757
[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241362
[(4E,8E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138246208
[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285261
[(4E,8E,12E)-3-hydroxy-2-(tetracontanoylamino)docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138164882
[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138124626
[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)tetracosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138249897
[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)hexacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208257
[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138307029
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138295081
[(2S,3R,4E,8E)-2-(henicosanoylamino)-3-hydroxytetradeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760708

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164504549) is [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC.
What is the InChIKey of [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZOFJKSCYIVPQHK-YHEGTPTNSA-N. The full InChI is InChI=1S/C42H83N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-44(3,4)5)43-42(46)36-34-32-30-15-13-11-9-7-2/h27-28,33,35,40-41,45H,6-26,29-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b28-27+,35-33+.
What are the key properties of [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 743.11 g/mol, XLogP of 10.72, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E)-3-hydroxy-2-(undecanoylamino)hexacosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164504549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).