[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C76H141N2O6P — CID 164506618

IUPAC[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-75(79)74(73-84-85(81,82)83-72-71-78(3,4)5)77-76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,59,61,67,69,74-75,79H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-58,60,62-66,68,70-73H2,1-5H3,(H-,77,80,81,82)/b11-9-,17-15-,23-21-,29-27-,35-33-,61-59+,69-67+
InChIKeyZSHDSRMFIAEHKR-APLSIERTSA-N
MW1209.95 g/mol
LogP22.87
Rot. Bonds67

About [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164506618) has the molecular formula C76H141N2O6P and a molecular weight of 1209.95 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164506618
Molecular FormulaC76H141N2O6P
Molecular Weight1209.95 g/mol
Exact Mass1209.05
IUPAC Name[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-75(79)74(73-84-85(81,82)83-72-71-78(3,4)5)77-76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,59,61,67,69,74-75,79H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-58,60,62-66,68,70-73H2,1-5H3,(H-,77,80,81,82)/b11-9-,17-15-,23-21-,29-27-,35-33-,61-59+,69-67+
InChIKeyZSHDSRMFIAEHKR-APLSIERTSA-N
XLogP22.87
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds67
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001209.95
LogP ≤ 522.87
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)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138203966
[(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164509994
[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138215469
[(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164500283
[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164508612
[(4E,8E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164500207
[(E,2S,3R)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165415662
[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164510121
[(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164508811
[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]hexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502934
[(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138230238
[(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502914

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164506618) is [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZSHDSRMFIAEHKR-APLSIERTSA-N. The full InChI is InChI=1S/C76H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-75(79)74(73-84-85(81,82)83-72-71-78(3,4)5)77-76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,59,61,67,69,74-75,79H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-58,60,62-66,68,70-73H2,1-5H3,(H-,77,80,81,82)/b11-9-,17-15-,23-21-,29-27-,35-33-,61-59+,69-67+.
What are the key properties of [(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1209.95 g/mol, XLogP of 22.87, 67 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-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164506618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).