[3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C53H98NO7P — CID 165312987

About [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165312987) has the molecular formula C53H98NO7P and a molecular weight of 892.34 g/mol. Its IUPAC name is [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165312987
• Molecular Formula: C53H98NO7P
• Molecular Weight: 892.34 g/mol
• Exact Mass: 891.71
• IUPAC Name: [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C53H98NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54(3,4)5)61-53(55)46-44-42-40-38-36-34-32-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,32,36,38,42,44,52H,6-8,10,12-14,16,18-20,22-31,33-35,37,39-41,43,45-51H2,1-5H3/b11-9-,17-15-,32-21-,38-36-,44-42-
• InChIKey: VZENBCLMRUDMEC-BUFQPFIFSA-N
• XLogP: 15.04
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.34
LogP ≤ 5	15.04
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 [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165312987) is [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VZENBCLMRUDMEC-BUFQPFIFSA-N. The full InChI is InChI=1S/C53H98NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54(3,4)5)61-53(55)46-44-42-40-38-36-34-32-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,32,36,38,42,44,52H,6-8,10,12-14,16,18-20,22-31,33-35,37,39-41,43,45-51H2,1-5H3/b11-9-,17-15-,32-21-,38-36-,44-42-.

What are the key properties of [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 892.34 g/mol, XLogP of 15.04, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptacosoxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165312987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).