[(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C69H133N2O6P — CID 138305075

About [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138305075) has the molecular formula C69H133N2O6P and a molecular weight of 1117.80 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138305075
• Molecular Formula: C69H133N2O6P
• Molecular Weight: 1117.80 g/mol
• Exact Mass: 1116.99
• IUPAC Name: [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-69(73)70-67(66-77-78(74,75)76-65-64-71(3,4)5)68(72)62-60-58-56-54-52-50-48-46-44-42-40-38-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,32-33,52,54,60,62,67-68,72H,6-25,27,29-31,34-51,53,55-59,61,63-66H2,1-5H3,(H-,70,73,74,75)/b28-26-,33-32-,54-52+,62-60+
• InChIKey: YIRXYQXXMODTJL-BPMDROKFSA-N
• XLogP: 20.81
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.80
LogP ≤ 5	20.81
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 [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138305075) is [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YIRXYQXXMODTJL-BPMDROKFSA-N. The full InChI is InChI=1S/C69H133N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-69(73)70-67(66-77-78(74,75)76-65-64-71(3,4)5)68(72)62-60-58-56-54-52-50-48-46-44-42-40-38-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,32-33,52,54,60,62,67-68,72H,6-25,27,29-31,34-51,53,55-59,61,63-66H2,1-5H3,(H-,70,73,74,75)/b28-26-,33-32-,54-52+,62-60+.

What are the key properties of [(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-3-hydroxy-2-[[(19Z,22Z)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1117.80 g/mol, XLogP of 20.81, 63 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)-tetratriaconta-19,22-dienoyl]amino]triaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138305075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).