[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C68H133N2O6P — CID 138168757

IUPAC[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-23-21-19-17-15-13-11-9-7-2/h34-35,51,53,59,61,66-67,71H,6-33,36-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/b35-34-,53-51+,61-59+
InChIKeyHIKGEQMLFGCOAU-BRNKAOCDSA-N
MW1105.79 g/mol
LogP20.64
Rot. Bonds63

About [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138168757) has the molecular formula C68H133N2O6P and a molecular weight of 1105.79 g/mol. Its IUPAC name is [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138168757
Molecular FormulaC68H133N2O6P
Molecular Weight1105.79 g/mol
Exact Mass1104.99
IUPAC Name[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C68H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-23-21-19-17-15-13-11-9-7-2/h34-35,51,53,59,61,66-67,71H,6-33,36-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/b35-34-,53-51+,61-59+
InChIKeyHIKGEQMLFGCOAU-BRNKAOCDSA-N
XLogP20.64
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds63
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.79
LogP ≤ 520.64
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)-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
[(4E,8E)-3-hydroxy-2-(pentatriacontanoylamino)pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138138837

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138168757) is [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is HIKGEQMLFGCOAU-BRNKAOCDSA-N. The full InChI is InChI=1S/C68H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-23-21-19-17-15-13-11-9-7-2/h34-35,51,53,59,61,66-67,71H,6-33,36-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/b35-34-,53-51+,61-59+.
What are the key properties of [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1105.79 g/mol, XLogP of 20.64, 63 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138168757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).