[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H87N2O6P — CID 138304545

About [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138304545) has the molecular formula C47H87N2O6P and a molecular weight of 807.19 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138304545
• Molecular Formula: C47H87N2O6P
• Molecular Weight: 807.19 g/mol
• Exact Mass: 806.63
• IUPAC Name: [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCC
• InChI: InChI=1S/C47H87N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,18-21,30,32,38,40,45-46,50H,6-13,15,17,22-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b16-14-,20-18-,21-19+,32-30+,40-38+
• InChIKey: YHBBCGXQIYKTDG-OPRYXFDASA-N
• XLogP: 12.00
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.19
LogP ≤ 5	12.00
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,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138304545) is [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=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)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YHBBCGXQIYKTDG-OPRYXFDASA-N. The full InChI is InChI=1S/C47H87N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,18-21,30,32,38,40,45-46,50H,6-13,15,17,22-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b16-14-,20-18-,21-19+,32-30+,40-38+.

What are the key properties of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 807.19 g/mol, XLogP of 12.00, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138304545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).