[(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C76H149N2O6P — CID 164502345

About [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164502345) has the molecular formula C76H149N2O6P and a molecular weight of 1218.01 g/mol. Its IUPAC name is [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164502345
• Molecular Formula: C76H149N2O6P
• Molecular Weight: 1218.01 g/mol
• Exact Mass: 1217.12
• IUPAC Name: [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H149N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-76(80)77-74(73-84-85(81,82)83-72-71-78(3,4)5)75(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,67,69,74-75,79H,6-17,19,21-23,25,27-66,68,70-73H2,1-5H3,(H-,77,80,81,82)/b20-18-,26-24-,69-67+
• InChIKey: ZJXSZVDOJRXCOV-MCYYPQHZSA-N
• XLogP: 23.76
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 71
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1218.01
LogP ≤ 5	23.76
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)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164502345) is [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZJXSZVDOJRXCOV-MCYYPQHZSA-N. The full InChI is InChI=1S/C76H149N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-76(80)77-74(73-84-85(81,82)83-72-71-78(3,4)5)75(79)69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,67,69,74-75,79H,6-17,19,21-23,25,27-66,68,70-73H2,1-5H3,(H-,77,80,81,82)/b20-18-,26-24-,69-67+.

What are the key properties of [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1218.01 g/mol, XLogP of 23.76, 71 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(25Z,28Z)-hexatriaconta-25,28-dienoyl]amino]-3-hydroxypentatriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164502345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).