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

C56H105N2O6P — CID 138266224

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

[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138266224) has the molecular formula C56H105N2O6P and a molecular weight of 933.44 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138266224
• Molecular Formula: C56H105N2O6P
• Molecular Weight: 933.44 g/mol
• Exact Mass: 932.77
• IUPAC Name: [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCC/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/CCCCCCCCCCCC
• InChI: InChI=1S/C56H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,30-33,39,41,47,49,54-55,59H,6-25,27,29,34-38,40,42-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/b28-26-,32-30-,33-31+,41-39+,49-47+
• InChIKey: SYIMZUXFNZFUJE-PZAZGXQZSA-N
• XLogP: 15.51
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.44
LogP ≤ 5	15.51
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)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138266224) is [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

The canonical SMILES for [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCC/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/CCCCCCCCCCCC.

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

The InChIKey is SYIMZUXFNZFUJE-PZAZGXQZSA-N. The full InChI is InChI=1S/C56H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-32-34-36-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-37-35-33-31-27-25-23-21-19-17-15-13-11-9-7-2/h26,28,30-33,39,41,47,49,54-55,59H,6-25,27,29,34-38,40,42-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/b28-26-,32-30-,33-31+,41-39+,49-47+.

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

[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 933.44 g/mol, XLogP of 15.51, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxypentacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138266224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).