2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H87NO8P+ — CID 52923108

About 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 52923108) has the molecular formula C45H87NO8P+ and a molecular weight of 801.16 g/mol. Its IUPAC name is 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 52923108
• Molecular Formula: C45H87NO8P+
• Molecular Weight: 801.16 g/mol
• Exact Mass: 800.62
• IUPAC Name: 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h19-22,43H,6-18,23-42H2,1-5H3/p+1/b21-19-,22-20-/t43-/m1/s1
• InChIKey: GXADTHFDGHUTLL-PPRNVHBYSA-O
• XLogP: 12.75
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.16
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 52923108) is 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is GXADTHFDGHUTLL-PPRNVHBYSA-O. The full InChI is InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h19-22,43H,6-18,23-42H2,1-5H3/p+1/b21-19-,22-20-/t43-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 801.16 g/mol, XLogP of 12.75, 41 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(Z)-heptadec-9-enoyl]oxy-3-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52923108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).