2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C75H144N2O7P+ — CID 164500454

About 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164500454) has the molecular formula C75H144N2O7P+ and a molecular weight of 1216.96 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164500454
• Molecular Formula: C75H144N2O7P+
• Molecular Weight: 1216.96 g/mol
• Exact Mass: 1216.07
• IUPAC Name: 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H143N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-41-42-44-46-49-52-55-58-61-64-67-74(78)76-72(71-83-85(80,81)82-70-69-77(4,5)6)73(66-63-60-57-54-51-48-27-24-21-18-15-12-9-3)84-75(79)68-65-62-59-56-53-50-47-45-43-40-35-33-31-29-26-23-20-17-14-11-8-2/h19,22,28,30,34,36,63,66,72-73H,7-18,20-21,23-27,29,31-33,35,37-62,64-65,67-71H2,1-6H3,(H-,76,78,80,81)/p+1/b22-19-,30-28-,36-34-,66-63+
• InChIKey: ZGGSZMMSGXWAAL-YQXNNSEKSA-O
• XLogP: 23.57
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 68
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1216.96
LogP ≤ 5	23.57
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-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164500454) is 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZGGSZMMSGXWAAL-YQXNNSEKSA-O. The full InChI is InChI=1S/C75H143N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-41-42-44-46-49-52-55-58-61-64-67-74(78)76-72(71-83-85(80,81)82-70-69-77(4,5)6)73(66-63-60-57-54-51-48-27-24-21-18-15-12-9-3)84-75(79)68-65-62-59-56-53-50-47-45-43-40-35-33-31-29-26-23-20-17-14-11-8-2/h19,22,28,30,34,36,63,66,72-73H,7-18,20-21,23-27,29,31-33,35,37-62,64-65,67-71H2,1-6H3,(H-,76,78,80,81)/p+1/b22-19-,30-28-,36-34-,66-63+.

What are the key properties of 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1216.96 g/mol, XLogP of 23.57, 68 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164500454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).