2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C57H104N2O6P+ — CID 164506345

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506345) has the molecular formula C57H104N2O6P+ and a molecular weight of 944.44 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506345
• Molecular Formula: C57H104N2O6P+
• Molecular Weight: 944.44 g/mol
• Exact Mass: 943.76
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C57H103N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,29-30,48,50,55-56,60H,6-7,9,11-13,15,17-19,22,25,28,31-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-,30-29-,50-48+
• InChIKey: ZRUBQXSSBIVLJK-MDUBIDMNSA-O
• XLogP: 16.09
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.44
LogP ≤ 5	16.09
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-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164506345) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZRUBQXSSBIVLJK-MDUBIDMNSA-O. The full InChI is InChI=1S/C57H103N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,29-30,48,50,55-56,60H,6-7,9,11-13,15,17-19,22,25,28,31-47,49,51-54H2,1-5H3,(H-,58,61,62,63)/p+1/b10-8-,16-14-,21-20-,24-23-,27-26-,30-29-,50-48+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 944.44 g/mol, XLogP of 16.09, 48 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-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).