[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H84NO8P — CID 134719073

About [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134719073) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134719073
• Molecular Formula: C44H84NO8P
• Molecular Weight: 786.13 g/mol
• Exact Mass: 785.59
• IUPAC Name: [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCC/C=C/CCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30,32,42H,6-24,26,28-29,31,33-41H2,1-5H3/b27-25+,32-30+/t42-/m1/s1
• InChIKey: APXYPVPJMAUPHL-ABPFSASTSA-N
• XLogP: 11.72
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.13
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134719073) is [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C/CCCCCC(=O)O[C@H](COC(=O)CC/C=C/CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is APXYPVPJMAUPHL-ABPFSASTSA-N. The full InChI is InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h25,27,30,32,42H,6-24,26,28-29,31,33-41H2,1-5H3/b27-25+,32-30+/t42-/m1/s1.

What are the key properties of [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 786.13 g/mol, XLogP of 11.72, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(E)-octadec-4-enoyl]oxy-2-[(E)-octadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134719073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).