[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H68NO8P — CID 134729287

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134729287) has the molecular formula C42H68NO8P and a molecular weight of 745.98 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134729287
• Molecular Formula: C42H68NO8P
• Molecular Weight: 745.98 g/mol
• Exact Mass: 745.47
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CC
• InChI: InChI=1S/C42H68NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8-21,23-24,40H,6-7,22,25-39H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,21-20+,24-23+
• InChIKey: FFKPFHWDEYHVKH-FIMOWRDWSA-N
• XLogP: 9.60
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.98
LogP ≤ 5	9.60
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134729287) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C=C/C=C/CC.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FFKPFHWDEYHVKH-FIMOWRDWSA-N. The full InChI is InChI=1S/C42H68NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h8-21,23-24,40H,6-7,22,25-39H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,21-20+,24-23+.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 745.98 g/mol, XLogP of 9.60, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(7E,9E,11E,13E,15E)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134729287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).