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

C77H151N2O6P — CID 164504580

IUPAC[(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H151N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h52,54,60,62,68,70,75-76,80H,6-51,53,55-59,61,63-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b54-52+,62-60+,70-68+
InChIKeyZOGMQGJRNRSVPJ-WOPAMKFASA-N
MW1232.04 g/mol
LogP24.15
Rot. Bonds72

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

[(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164504580) has the molecular formula C77H151N2O6P and a molecular weight of 1232.04 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164504580
Molecular FormulaC77H151N2O6P
Molecular Weight1232.04 g/mol
Exact Mass1231.13
IUPAC Name[(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H151N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h52,54,60,62,68,70,75-76,80H,6-51,53,55-59,61,63-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b54-52+,62-60+,70-68+
InChIKeyZOGMQGJRNRSVPJ-WOPAMKFASA-N
XLogP24.15
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.04
LogP ≤ 524.15
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,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164504580) is [(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZOGMQGJRNRSVPJ-WOPAMKFASA-N. The full InChI is InChI=1S/C77H151N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h52,54,60,62,68,70,75-76,80H,6-51,53,55-59,61,63-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b54-52+,62-60+,70-68+.
What are the key properties of [(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E,12E)-3-hydroxy-2-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1232.04 g/mol, XLogP of 24.15, 72 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-(tritetracontanoylamino)nonacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164504580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).