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

C59H111N2O6P — CID 138251800

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

[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138251800) has the molecular formula C59H111N2O6P and a molecular weight of 975.52 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138251800
• Molecular Formula: C59H111N2O6P
• Molecular Weight: 975.52 g/mol
• Exact Mass: 974.82
• IUPAC Name: [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-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/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-58(62)57(56-67-68(64,65)66-55-54-61(3,4)5)60-59(63)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/h27,29,33-36,42,44,50,52,57-58,62H,6-26,28,30-32,37-41,43,45-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/b29-27-,35-33-,36-34+,44-42+,52-50+
• InChIKey: RGFWCFGGOPVDNH-KUVXKEDXSA-N
• XLogP: 16.68
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.52
LogP ≤ 5	16.68
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-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138251800) is [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-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-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-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/CCCCCCCCCCCCCCC.

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

The InChIKey is RGFWCFGGOPVDNH-KUVXKEDXSA-N. The full InChI is InChI=1S/C59H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-58(62)57(56-67-68(64,65)66-55-54-61(3,4)5)60-59(63)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/h27,29,33-36,42,44,50,52,57-58,62H,6-26,28,30-32,37-41,43,45-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/b29-27-,35-33-,36-34+,44-42+,52-50+.

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

[(4E,8E,12E)-2-[[(11Z,14Z)-hexacosa-11,14-dienoyl]amino]-3-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 975.52 g/mol, XLogP of 16.68, 52 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-hydroxyoctacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138251800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).