[(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H83N2O6P — CID 138239071

About [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138239071) has the molecular formula C45H83N2O6P and a molecular weight of 779.14 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138239071
• Molecular Formula: C45H83N2O6P
• Molecular Weight: 779.14 g/mol
• Exact Mass: 778.60
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 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/CC/C=C/CC/C=C/CCCCCCC
• InChI: InChI=1S/C45H83N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,19-22,28,30,36,38,43-44,48H,6-13,15,17-18,23-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-19+,22-20-,30-28+,38-36+
• InChIKey: PSMOFDHAHUCDLM-RVSBJRTOSA-N
• XLogP: 11.22
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.14
LogP ≤ 5	11.22
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 [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138239071) is [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 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/CC/C=C/CC/C=C/CCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PSMOFDHAHUCDLM-RVSBJRTOSA-N. The full InChI is InChI=1S/C45H83N2O6P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,19-22,28,30,36,38,43-44,48H,6-13,15,17-18,23-27,29,31-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/b16-14-,21-19+,22-20-,30-28+,38-36+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 779.14 g/mol, XLogP of 11.22, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-3-hydroxy-2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138239071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).