2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C80H144N2O7P+ — CID 164507124

About 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164507124) has the molecular formula C80H144N2O7P+ and a molecular weight of 1277.01 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164507124
• Molecular Formula: C80H144N2O7P+
• Molecular Weight: 1277.01 g/mol
• Exact Mass: 1276.07
• IUPAC Name: 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C80H143N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-43-44-46-48-50-52-54-57-60-63-66-69-72-79(83)81-77(76-88-90(85,86)87-75-74-82(4,5)6)78(71-68-65-62-59-56-27-24-21-18-15-12-9-3)89-80(84)73-70-67-64-61-58-55-53-51-49-47-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,28-31,34-37,40-41,68,71,77-78H,7-9,11-12,14-18,21,24-27,32-33,38-39,42-67,69-70,72-76H2,1-6H3,(H-,81,83,85,86)/p+1/b13-10-,22-19-,23-20-,30-28-,31-29-,36-34-,37-35-,41-40-,71-68+
• InChIKey: ZTHSYCGJYSANQV-SMAKIJSKSA-O
• XLogP: 24.40
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.01
LogP ≤ 5	24.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164507124) is 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZTHSYCGJYSANQV-SMAKIJSKSA-O. The full InChI is InChI=1S/C80H143N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-43-44-46-48-50-52-54-57-60-63-66-69-72-79(83)81-77(76-88-90(85,86)87-75-74-82(4,5)6)78(71-68-65-62-59-56-27-24-21-18-15-12-9-3)89-80(84)73-70-67-64-61-58-55-53-51-49-47-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,28-31,34-37,40-41,68,71,77-78H,7-9,11-12,14-18,21,24-27,32-33,38-39,42-67,69-70,72-76H2,1-6H3,(H-,81,83,85,86)/p+1/b13-10-,22-19-,23-20-,30-28-,31-29-,36-34-,37-35-,41-40-,71-68+.

What are the key properties of 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1277.01 g/mol, XLogP of 24.40, 68 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-3-[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]oxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]heptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164507124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).