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

C48H86N2O6P+ — CID 164506437

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]non-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]non-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506437) has the molecular formula C48H86N2O6P+ and a molecular weight of 818.20 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]non-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]non-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506437
• Molecular Formula: C48H86N2O6P+
• Molecular Weight: 818.20 g/mol
• Exact Mass: 817.62
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]non-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/CCCC
• InChI: InChI=1S/C48H85N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-48(52)49-46(47(51)41-39-11-9-7-2)45-56-57(53,54)55-44-43-50(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,39,41,46-47,51H,6-7,9,11-12,15,18,21,24,27-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,41-39+
• InChIKey: ZRYOJEOFWYFBLM-HXVXINIRSA-O
• XLogP: 12.58
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.20
LogP ≤ 5	12.58
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]non-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]non-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164506437) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-16,19,22,25,28,31-hexaenoyl]amino]non-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]non-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]non-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/CCCC.

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]non-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZRYOJEOFWYFBLM-HXVXINIRSA-O. The full InChI is InChI=1S/C48H85N2O6P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-48(52)49-46(47(51)41-39-11-9-7-2)45-56-57(53,54)55-44-43-50(3,4)5/h8,10,13-14,16-17,19-20,22-23,25-26,39,41,46-47,51H,6-7,9,11-12,15,18,21,24,27-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b10-8-,14-13-,17-16-,20-19-,23-22-,26-25-,41-39+.

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]non-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]non-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 818.20 g/mol, XLogP of 12.58, 39 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]non-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).