2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H91NO7P+ — CID 52923993

About 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 52923993) has the molecular formula C45H91NO7P+ and a molecular weight of 789.20 g/mol. Its IUPAC name is 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 52923993
• Molecular Formula: C45H91NO7P+
• Molecular Weight: 789.20 g/mol
• Exact Mass: 788.65
• IUPAC Name: 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h37,40,44H,6-36,38-39,41-43H2,1-5H3/p+1/b40-37-/t44-/m1/s1
• InChIKey: GEKWKRZJPBCJEJ-AZRNAUBQSA-O
• XLogP: 13.79
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.20
LogP ≤ 5	13.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 52923993) is 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GEKWKRZJPBCJEJ-AZRNAUBQSA-O. The full InChI is InChI=1S/C45H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h37,40,44H,6-36,38-39,41-43H2,1-5H3/p+1/b40-37-/t44-/m1/s1.

What are the key properties of 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 789.20 g/mol, XLogP of 13.79, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-heptadecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52923993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).