2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

C66H128N2O6P+ — CID 138207756

About 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138207756) has the molecular formula C66H128N2O6P+ and a molecular weight of 1076.73 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138207756
• Molecular Formula: C66H128N2O6P+
• Molecular Weight: 1076.73 g/mol
• Exact Mass: 1075.95
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C66H127N2O6P/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/h28-29,31-32,49,51,57,59,64-65,69H,6-27,30,33-48,50,52-56,58,60-63H2,1-5H3,(H-,67,70,71,72)/p+1/b29-28-,32-31-,51-49+,59-57+
• InChIKey: LZGDMRIBVCOLOP-ZBBPDLQKSA-O
• XLogP: 20.27
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 60
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1076.73
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138207756) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LZGDMRIBVCOLOP-ZBBPDLQKSA-O. The full InChI is InChI=1S/C66H127N2O6P/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/h28-29,31-32,49,51,57,59,64-65,69H,6-27,30,33-48,50,52-56,58,60-63H2,1-5H3,(H-,67,70,71,72)/p+1/b29-28-,32-31-,51-49+,59-57+.

What are the key properties of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1076.73 g/mol, XLogP of 20.27, 60 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138207756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).