[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C68H131N2O6P — CID 138166235

About [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138166235) has the molecular formula C68H131N2O6P and a molecular weight of 1103.78 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138166235
• Molecular Formula: C68H131N2O6P
• Molecular Weight: 1103.78 g/mol
• Exact Mass: 1102.97
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H131N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,43,45,51,53,59,61,66-67,71H,6-31,34-42,44,46-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/b33-32-,45-43+,53-51+,61-59+
• InChIKey: HANCOFXPWMESLU-HDEAJFDYSA-N
• XLogP: 20.42
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.78
LogP ≤ 5	20.42
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,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138166235) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HANCOFXPWMESLU-HDEAJFDYSA-N. The full InChI is InChI=1S/C68H131N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-58-60-62-68(72)69-66(65-76-77(73,74)75-64-63-70(3,4)5)67(71)61-59-57-55-53-51-49-47-45-43-41-39-37-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,43,45,51,53,59,61,66-67,71H,6-31,34-42,44,46-50,52,54-58,60,62-65H2,1-5H3,(H-,69,72,73,74)/b33-32-,45-43+,53-51+,61-59+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1103.78 g/mol, XLogP of 20.42, 62 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-[[(Z)-tritriacont-18-enoyl]amino]triaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138166235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).