2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C80H150N2O7P+ — CID 164507182

About 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164507182) has the molecular formula C80H150N2O7P+ and a molecular weight of 1283.06 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164507182
• Molecular Formula: C80H150N2O7P+
• Molecular Weight: 1283.06 g/mol
• Exact Mass: 1282.12
• IUPAC Name: 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C80H149N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-58-61-64-67-70-73-80(84)89-78(71-68-65-62-59-56-27-24-21-18-15-12-9-3)77(76-88-90(85,86)87-75-74-82(4,5)6)81-79(83)72-69-66-63-60-57-54-52-50-48-46-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30,34,36,40-41,68,71,77-78H,7-9,11-12,14-18,20-21,23-27,29,31-33,35,37-39,42-67,69-70,72-76H2,1-6H3,(H-,81,83,85,86)/p+1/b13-10-,22-19-,30-28-,36-34-,41-40-,71-68+
• InChIKey: ZTKUDPAXPDMIRQ-UZJZZMSISA-O
• XLogP: 25.08
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 71
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1283.06
LogP ≤ 5	25.08
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)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164507182) is 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZTKUDPAXPDMIRQ-UZJZZMSISA-O. The full InChI is InChI=1S/C80H149N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-40-41-43-45-47-49-51-53-55-58-61-64-67-70-73-80(84)89-78(71-68-65-62-59-56-27-24-21-18-15-12-9-3)77(76-88-90(85,86)87-75-74-82(4,5)6)81-79(83)72-69-66-63-60-57-54-52-50-48-46-44-42-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30,34,36,40-41,68,71,77-78H,7-9,11-12,14-18,20-21,23-27,29,31-33,35,37-39,42-67,69-70,72-76H2,1-6H3,(H-,81,83,85,86)/p+1/b13-10-,22-19-,30-28-,36-34-,41-40-,71-68+.

What are the key properties of 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1283.06 g/mol, XLogP of 25.08, 71 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164507182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).