[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C53H100NO7P — CID 165264910

About [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165264910) has the molecular formula C53H100NO7P and a molecular weight of 894.36 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165264910
• Molecular Formula: C53H100NO7P
• Molecular Weight: 894.36 g/mol
• Exact Mass: 893.72
• IUPAC Name: [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C53H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54(3,4)5)61-53(55)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,32,34,52H,6-8,10,12-14,16,18-20,22,24-31,33,35-51H2,1-5H3/b11-9-,17-15-,23-21-,34-32-
• InChIKey: NWRFTYBGIRDDSA-CMXGIODNSA-N
• XLogP: 15.26
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.36
LogP ≤ 5	15.26
H-Bond Donors ≤ 5	0
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-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165264910) is [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NWRFTYBGIRDDSA-CMXGIODNSA-N. The full InChI is InChI=1S/C53H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54(3,4)5)61-53(55)46-44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,32,34,52H,6-8,10,12-14,16,18-20,22,24-31,33,35-51H2,1-5H3/b11-9-,17-15-,23-21-,34-32-.

What are the key properties of [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 894.36 g/mol, XLogP of 15.26, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165264910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).