[(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C72H141N2O6P — CID 138125109

About [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138125109) has the molecular formula C72H141N2O6P and a molecular weight of 1161.90 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138125109
• Molecular Formula: C72H141N2O6P
• Molecular Weight: 1161.90 g/mol
• Exact Mass: 1161.05
• IUPAC Name: [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-72(76)73-70(69-80-81(77,78)79-68-67-74(3,4)5)71(75)65-63-61-59-57-55-53-51-49-47-45-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,63,65,70-71,75H,6-31,34,37-62,64,66-69H2,1-5H3,(H-,73,76,77,78)/b33-32-,36-35-,65-63+
• InChIKey: BCZHFVFRSNOPQG-OTYBXHOUSA-N
• XLogP: 22.20
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.90
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138125109) is [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BCZHFVFRSNOPQG-OTYBXHOUSA-N. The full InChI is InChI=1S/C72H141N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-72(76)73-70(69-80-81(77,78)79-68-67-74(3,4)5)71(75)65-63-61-59-57-55-53-51-49-47-45-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,63,65,70-71,75H,6-31,34,37-62,64,66-69H2,1-5H3,(H-,73,76,77,78)/b33-32-,36-35-,65-63+.

What are the key properties of [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1161.90 g/mol, XLogP of 22.20, 67 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]heptacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138125109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).