[(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H81N2O6P — CID 138247571

About [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138247571) has the molecular formula C43H81N2O6P and a molecular weight of 753.10 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138247571
• Molecular Formula: C43H81N2O6P
• Molecular Weight: 753.10 g/mol
• Exact Mass: 752.58
• IUPAC Name: [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C43H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-45(3,4)5)44-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,26,28,34,36,41-42,46H,6-14,16,18,20,22-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b17-15-,21-19-,28-26+,36-34+
• InChIKey: QTJBLOHLYMGJNG-WHIWJIQZSA-N
• XLogP: 10.67
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.10
LogP ≤ 5	10.67
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138247571) is [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QTJBLOHLYMGJNG-WHIWJIQZSA-N. The full InChI is InChI=1S/C43H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(46)41(40-51-52(48,49)50-39-38-45(3,4)5)44-43(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,19,21,26,28,34,36,41-42,46H,6-14,16,18,20,22-25,27,29-33,35,37-40H2,1-5H3,(H-,44,47,48,49)/b17-15-,21-19-,28-26+,36-34+.

What are the key properties of [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 753.10 g/mol, XLogP of 10.67, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138247571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).