2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C78H152N2O6P+ — CID 164506726

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506726) has the molecular formula C78H152N2O6P+ and a molecular weight of 1245.06 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506726
• Molecular Formula: C78H152N2O6P+
• Molecular Weight: 1245.06 g/mol
• Exact Mass: 1244.14
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C78H151N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-78(82)79-76(75-86-87(83,84)85-74-73-80(3,4)5)77(81)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,30,32,69,71,76-77,81H,6-17,19,21-23,25,27-29,31,33-68,70,72-75H2,1-5H3,(H-,79,82,83,84)/p+1/b20-18-,26-24-,32-30-,71-69+
• InChIKey: ZSNAGWMPWGFYGN-KZFNRCMISA-O
• XLogP: 24.95
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 72
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.06
LogP ≤ 5	24.95
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-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164506726) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZSNAGWMPWGFYGN-KZFNRCMISA-O. The full InChI is InChI=1S/C78H151N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-78(82)79-76(75-86-87(83,84)85-74-73-80(3,4)5)77(81)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,30,32,69,71,76-77,81H,6-17,19,21-23,25,27-29,31,33-68,70,72-75H2,1-5H3,(H-,79,82,83,84)/p+1/b20-18-,26-24-,32-30-,71-69+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1245.06 g/mol, XLogP of 24.95, 72 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-3-hydroxy-2-[[(24Z,27Z,30Z)-octatriaconta-24,27,30-trienoyl]amino]pentatriacont-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).