[(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C54H105N2O6P — CID 138285430

About [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138285430) has the molecular formula C54H105N2O6P and a molecular weight of 909.42 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138285430
• Molecular Formula: C54H105N2O6P
• Molecular Weight: 909.42 g/mol
• Exact Mass: 908.77
• IUPAC Name: [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-53(57)52(51-62-63(59,60)61-50-49-56(3,4)5)55-54(58)48-46-44-42-40-38-36-34-31-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45,47,52-53,57H,6-14,16,18-20,22,24-44,46,48-51H2,1-5H3,(H-,55,58,59,60)/b17-15-,23-21-,47-45+
• InChIKey: VZRIUQFSJZUETD-NYNLMLFFSA-N
• XLogP: 15.18
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.42
LogP ≤ 5	15.18
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 [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138285430) is [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VZRIUQFSJZUETD-NYNLMLFFSA-N. The full InChI is InChI=1S/C54H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-53(57)52(51-62-63(59,60)61-50-49-56(3,4)5)55-54(58)48-46-44-42-40-38-36-34-31-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,45,47,52-53,57H,6-14,16,18-20,22,24-44,46,48-51H2,1-5H3,(H-,55,58,59,60)/b17-15-,23-21-,47-45+.

What are the key properties of [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 909.42 g/mol, XLogP of 15.18, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]nonacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138285430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).