2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C67H124N2O7P+ — CID 164507647

About 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164507647) has the molecular formula C67H124N2O7P+ and a molecular weight of 1100.71 g/mol. Its IUPAC name is 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164507647
• Molecular Formula: C67H124N2O7P+
• Molecular Weight: 1100.71 g/mol
• Exact Mass: 1099.91
• IUPAC Name: 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C67H123N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-41-44-47-50-53-56-59-66(70)68-64(63-75-77(72,73)74-62-61-69(4,5)6)65(58-55-52-49-46-43-40-27-24-21-18-15-12-9-3)76-67(71)60-57-54-51-48-45-42-39-36-31-29-26-23-20-17-14-11-8-2/h20,23,28-31,39,42,48,51,55,58,64-65H,7-19,21-22,24-27,32-38,40-41,43-47,49-50,52-54,56-57,59-63H2,1-6H3,(H-,68,70,72,73)/p+1/b23-20-,30-28+,31-29-,42-39-,51-48-,58-55-
• InChIKey: ZUKACLADCGVRLD-OJPUQUGCSA-O
• XLogP: 20.00
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.71
LogP ≤ 5	20.00
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-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164507647) is 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZUKACLADCGVRLD-OJPUQUGCSA-O. The full InChI is InChI=1S/C67H123N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-41-44-47-50-53-56-59-66(70)68-64(63-75-77(72,73)74-62-61-69(4,5)6)65(58-55-52-49-46-43-40-27-24-21-18-15-12-9-3)76-67(71)60-57-54-51-48-45-42-39-36-31-29-26-23-20-17-14-11-8-2/h20,23,28-31,39,42,48,51,55,58,64-65H,7-19,21-22,24-27,32-38,40-41,43-47,49-50,52-54,56-57,59-63H2,1-6H3,(H-,68,70,72,73)/p+1/b23-20-,30-28+,31-29-,42-39-,51-48-,58-55-.

What are the key properties of 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1100.71 g/mol, XLogP of 20.00, 58 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164507647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).