2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

C74H142N2O6P+ — CID 164503445

About 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164503445) has the molecular formula C74H142N2O6P+ and a molecular weight of 1186.93 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164503445
• Molecular Formula: C74H142N2O6P+
• Molecular Weight: 1186.93 g/mol
• Exact Mass: 1186.06
• IUPAC Name: 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H141N2O6P/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/h8,10,14,16,20,22,26,28,32-33,72-73,77H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,34-71H2,1-5H3,(H-,75,78,79,80)/p+1/b10-8-,16-14-,22-20-,28-26-,33-32-
• InChIKey: ZMBXOACVOXRSGO-IAHJXHEISA-O
• XLogP: 23.17
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 67
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.93
LogP ≤ 5	23.17
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-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164503445) is 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZMBXOACVOXRSGO-IAHJXHEISA-O. The full InChI is InChI=1S/C74H141N2O6P/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/h8,10,14,16,20,22,26,28,32-33,72-73,77H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,34-71H2,1-5H3,(H-,75,78,79,80)/p+1/b10-8-,16-14-,22-20-,28-26-,33-32-.

What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-hydroxy-2-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1186.93 g/mol, XLogP of 23.17, 67 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-[[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164503445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).