2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C51H96N2O7P+ — CID 102131986

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 102131986) has the molecular formula C51H96N2O7P+ and a molecular weight of 880.31 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 102131986
• Molecular Formula: C51H96N2O7P+
• Molecular Weight: 880.31 g/mol
• Exact Mass: 879.69
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C51H95N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(55)51(56)52-48(47-60-61(57,58)59-46-45-53(3,4)5)49(54)43-41-39-37-35-33-31-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,26-27,41,43,48-50,54-55H,6-13,15,17-19,22,25,28-40,42,44-47H2,1-5H3,(H-,52,56,57,58)/p+1/b16-14-,21-20-,24-23-,27-26-,43-41+
• InChIKey: OKQOKLYMJRKRPA-POEKVXEQSA-O
• XLogP: 13.17
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.31
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	4
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-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 102131986) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(O)C(=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-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is OKQOKLYMJRKRPA-POEKVXEQSA-O. The full InChI is InChI=1S/C51H95N2O7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-50(55)51(56)52-48(47-60-61(57,58)59-46-45-53(3,4)5)49(54)43-41-39-37-35-33-31-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,26-27,41,43,48-50,54-55H,6-13,15,17-19,22,25,28-40,42,44-47H2,1-5H3,(H-,52,56,57,58)/p+1/b16-14-,21-20-,24-23-,27-26-,43-41+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 880.31 g/mol, XLogP of 13.17, 44 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z,19Z,22Z)-2-hydroxyoctacosa-13,16,19,22-tetraenoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102131986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).