2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H89NO7P+ — CID 5313890

About 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 5313890) has the molecular formula C44H89NO7P+ and a molecular weight of 775.17 g/mol. Its IUPAC name is 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 5313890
• Molecular Formula: C44H89NO7P+
• Molecular Weight: 775.17 g/mol
• Exact Mass: 774.64
• IUPAC Name: 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h23-24,43H,6-22,25-42H2,1-5H3/p+1/b24-23-/t43-/m1/s1
• InChIKey: KDJNGPJWWLDTBH-IJPQMANRSA-O
• XLogP: 13.05
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.17
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
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 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 5313890) is 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KDJNGPJWWLDTBH-IJPQMANRSA-O. The full InChI is InChI=1S/C44H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h23-24,43H,6-22,25-42H2,1-5H3/p+1/b24-23-/t43-/m1/s1.

What are the key properties of 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 775.17 g/mol, XLogP of 13.05, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-hexadecoxy-2-[(Z)-icos-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 5313890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).