[(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H98NO8P — CID 134779682

About [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134779682) has the molecular formula C52H98NO8P and a molecular weight of 896.33 g/mol. Its IUPAC name is [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134779682
• Molecular Formula: C52H98NO8P
• Molecular Weight: 896.33 g/mol
• Exact Mass: 895.70
• IUPAC Name: [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h15,17,21,30,36,38,50H,6-14,16,18-20,22-29,31-35,37,39-49H2,1-5H3/b17-15+,30-21+,38-36+/t50-/m0/s1
• InChIKey: XSNGXFGDGPIQRD-LYLGOIMKSA-N
• XLogP: 14.62
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.33
LogP ≤ 5	14.62
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 [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134779682) is [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XSNGXFGDGPIQRD-LYLGOIMKSA-N. The full InChI is InChI=1S/C52H98NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h15,17,21,30,36,38,50H,6-14,16,18-20,22-29,31-35,37,39-49H2,1-5H3/b17-15+,30-21+,38-36+/t50-/m0/s1.

What are the key properties of [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 896.33 g/mol, XLogP of 14.62, 47 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(E)-hexacos-5-enoyl]oxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134779682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).