[3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate

C66H131N2O6P — CID 138210052

About [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138210052) has the molecular formula C66H131N2O6P and a molecular weight of 1079.76 g/mol. Its IUPAC name is [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138210052
• Molecular Formula: C66H131N2O6P
• Molecular Weight: 1079.76 g/mol
• Exact Mass: 1078.97
• IUPAC Name: [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H131N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-66(70)67-64(63-74-75(71,72)73-62-61-68(3,4)5)65(69)59-57-55-53-51-49-47-45-43-25-23-21-19-17-15-13-11-9-7-2/h28-29,31-32,64-65,69H,6-27,30,33-63H2,1-5H3,(H-,67,70,71,72)/b29-28-,32-31-
• InChIKey: MGOUGICORSMQFD-SPLWUVBLSA-N
• XLogP: 20.09
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.76
LogP ≤ 5	20.09
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 [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138210052) is [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MGOUGICORSMQFD-SPLWUVBLSA-N. The full InChI is InChI=1S/C66H131N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-66(70)67-64(63-74-75(71,72)73-62-61-68(3,4)5)65(69)59-57-55-53-51-49-47-45-43-25-23-21-19-17-15-13-11-9-7-2/h28-29,31-32,64-65,69H,6-27,30,33-63H2,1-5H3,(H-,67,70,71,72)/b29-28-,32-31-.

What are the key properties of [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1079.76 g/mol, XLogP of 20.09, 62 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138210052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).