[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H70NO8P — CID 134778280

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134778280) has the molecular formula C42H70NO8P and a molecular weight of 748.00 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134778280
• Molecular Formula: C42H70NO8P
• Molecular Weight: 748.00 g/mol
• Exact Mass: 747.48
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C42H70NO8P/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/h9,11,13-20,22,25,27,29,40H,6-8,10,12,21,23-24,26,28,30-39H2,1-5H3/b11-9+,15-13+,16-14+,19-17+,20-18+,25-22+,29-27+
• InChIKey: XFHVOLLBVNPXPS-ISKHUUIPSA-N
• XLogP: 9.82
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.00
LogP ≤ 5	9.82
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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134778280) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C=C/CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XFHVOLLBVNPXPS-ISKHUUIPSA-N. The full InChI is InChI=1S/C42H70NO8P/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/h9,11,13-20,22,25,27,29,40H,6-8,10,12,21,23-24,26,28,30-39H2,1-5H3/b11-9+,15-13+,16-14+,19-17+,20-18+,25-22+,29-27+.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 748.00 g/mol, XLogP of 9.82, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(10E,12E)-octadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134778280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).