2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H89NO9P+ — CID 156993595

About 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993595) has the molecular formula C48H89NO9P+ and a molecular weight of 855.21 g/mol. Its IUPAC name is 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993595
• Molecular Formula: C48H89NO9P+
• Molecular Weight: 855.21 g/mol
• Exact Mass: 854.63
• IUPAC Name: 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C48H88NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-30-34-38-45(50)37-33-29-26-13-11-9-7-2/h17-18,26,29,33,37,46H,6-16,19-25,27-28,30-32,34-36,38-44H2,1-5H3/p+1/b18-17-,29-26-,37-33+/t46-/m1/s1
• InChIKey: UXGYBGCNJWBBDF-NPIQHURKSA-O
• XLogP: 12.87
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.21
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993595) is 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UXGYBGCNJWBBDF-NPIQHURKSA-O. The full InChI is InChI=1S/C48H88NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-27-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-30-34-38-45(50)37-33-29-26-13-11-9-7-2/h17-18,26,29,33,37,46H,6-16,19-25,27-28,30-32,34-36,38-44H2,1-5H3/p+1/b18-17-,29-26-,37-33+/t46-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 855.21 g/mol, XLogP of 12.87, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).