2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C62H122N2O6P+ — CID 138294755

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138294755) has the molecular formula C62H122N2O6P+ and a molecular weight of 1022.64 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138294755
• Molecular Formula: C62H122N2O6P+
• Molecular Weight: 1022.64 g/mol
• Exact Mass: 1021.90
• IUPAC Name: 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,53,55,60-61,65H,6-25,27,29-31,33,35-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/p+1/b28-26-,34-32-,55-53+
• InChIKey: XCYXINVMBZPILA-KNASVAJASA-O
• XLogP: 18.93
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.64
LogP ≤ 5	18.93
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-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138294755) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XCYXINVMBZPILA-KNASVAJASA-O. The full InChI is InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,32,34,53,55,60-61,65H,6-25,27,29-31,33,35-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/p+1/b28-26-,34-32-,55-53+.

What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1022.64 g/mol, XLogP of 18.93, 57 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-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138294755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).