2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

C72H140N2O6P+ — CID 164500379

About 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164500379) has the molecular formula C72H140N2O6P+ and a molecular weight of 1160.89 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164500379
• Molecular Formula: C72H140N2O6P+
• Molecular Weight: 1160.89 g/mol
• Exact Mass: 1160.04
• IUPAC Name: 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H139N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-72(76)73-70(69-80-81(77,78)79-68-67-74(3,4)5)71(75)65-63-61-59-57-55-53-51-49-47-45-43-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,70-71,75H,6-7,9,11-13,15,17-19,21,23-25,27,29-69H2,1-5H3,(H-,73,76,77,78)/p+1/b10-8-,16-14-,22-20-,28-26-
• InChIKey: ZGDGSROZBWKFQJ-LGUFLKDESA-O
• XLogP: 22.61
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 66
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.89
LogP ≤ 5	22.61
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-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164500379) is 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZGDGSROZBWKFQJ-LGUFLKDESA-O. The full InChI is InChI=1S/C72H139N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-72(76)73-70(69-80-81(77,78)79-68-67-74(3,4)5)71(75)65-63-61-59-57-55-53-51-49-47-45-43-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,70-71,75H,6-7,9,11-13,15,17-19,21,23-25,27,29-69H2,1-5H3,(H-,73,76,77,78)/p+1/b10-8-,16-14-,22-20-,28-26-.

What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-hydroxy-2-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1160.89 g/mol, XLogP of 22.61, 66 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-[[(26Z,29Z,32Z,35Z)-octatriaconta-26,29,32,35-tetraenoyl]amino]nonacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164500379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).