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

C67H130N2O6P+ — CID 138291192

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138291192) has the molecular formula C67H130N2O6P+ and a molecular weight of 1090.76 g/mol. Its IUPAC name is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138291192
• Molecular Formula: C67H130N2O6P+
• Molecular Weight: 1090.76 g/mol
• Exact Mass: 1089.97
• IUPAC Name: 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-67(71)68-65(64-75-76(72,73)74-63-62-69(3,4)5)66(70)60-58-56-54-52-50-48-46-44-23-21-19-17-15-13-11-9-7-2/h29-30,32-33,50,52,58,60,65-66,70H,6-28,31,34-49,51,53-57,59,61-64H2,1-5H3,(H-,68,71,72,73)/p+1/b30-29-,33-32-,52-50+,60-58+
• InChIKey: WRZGZOGPACMKDA-IRFGSMOWSA-O
• XLogP: 20.66
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 61
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1090.76
LogP ≤ 5	20.66
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)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138291192) is 2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is WRZGZOGPACMKDA-IRFGSMOWSA-O. The full InChI is InChI=1S/C67H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-67(71)68-65(64-75-76(72,73)74-63-62-69(3,4)5)66(70)60-58-56-54-52-50-48-46-44-23-21-19-17-15-13-11-9-7-2/h29-30,32-33,50,52,58,60,65-66,70H,6-28,31,34-49,51,53-57,59,61-64H2,1-5H3,(H-,68,71,72,73)/p+1/b30-29-,33-32-,52-50+,60-58+.

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

2-[hydroxy-[(4E,8E)-3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1090.76 g/mol, XLogP of 20.66, 61 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)-tetraconta-21,24-dienoyl]amino]docosa-4,8-dienoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138291192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).