2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

C74H148N2O6P+ — CID 138184386

About 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138184386) has the molecular formula C74H148N2O6P+ and a molecular weight of 1192.98 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138184386
• Molecular Formula: C74H148N2O6P+
• Molecular Weight: 1192.98 g/mol
• Exact Mass: 1192.11
• IUPAC Name: 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H147N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-74(78)75-72(71-82-83(79,80)81-70-69-76(3,4)5)73(77)67-65-63-61-59-57-55-53-51-49-47-45-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h33-34,36-37,72-73,77H,6-32,35,38-71H2,1-5H3,(H-,75,78,79,80)/p+1/b34-33-,37-36-
• InChIKey: JETFZCXWWCKDOR-QCQGDTLZSA-O
• XLogP: 23.84
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 70
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.98
LogP ≤ 5	23.84
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-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138184386) is 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is JETFZCXWWCKDOR-QCQGDTLZSA-O. The full InChI is InChI=1S/C74H147N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-54-56-58-60-62-64-66-68-74(78)75-72(71-82-83(79,80)81-70-69-76(3,4)5)73(77)67-65-63-61-59-57-55-53-51-49-47-45-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h33-34,36-37,72-73,77H,6-32,35,38-71H2,1-5H3,(H-,75,78,79,80)/p+1/b34-33-,37-36-.

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

2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1192.98 g/mol, XLogP of 23.84, 70 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-hydroxy-2-[[(21Z,24Z)-tetraconta-21,24-dienoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138184386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).