2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H88N2O6P+ — CID 156960918

About 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156960918) has the molecular formula C45H88N2O6P+ and a molecular weight of 784.18 g/mol. Its IUPAC name is 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156960918
• Molecular Formula: C45H88N2O6P+
• Molecular Weight: 784.18 g/mol
• Exact Mass: 783.64
• IUPAC Name: 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC
• InChI: InChI=1S/C45H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,36,38,43-44,48H,6-13,15,17-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b16-14-,21-20-,38-36+/t43-,44+/m0/s1
• InChIKey: BBJBWENPFZYXKM-DTSWPKCDSA-O
• XLogP: 12.30
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.18
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156960918) is 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCC.

What is the InChIKey of 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BBJBWENPFZYXKM-DTSWPKCDSA-O. The full InChI is InChI=1S/C45H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,36,38,43-44,48H,6-13,15,17-19,22-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b16-14-,21-20-,38-36+/t43-,44+/m0/s1.

What are the key properties of 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 784.18 g/mol, XLogP of 12.30, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E,2S,3R)-2-[[(13Z,16Z)-docosa-13,16-dienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156960918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).