[3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H86NO8P — CID 138307191

About [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138307191) has the molecular formula C47H86NO8P and a molecular weight of 824.18 g/mol. Its IUPAC name is [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138307191
• Molecular Formula: C47H86NO8P
• Molecular Weight: 824.18 g/mol
• Exact Mass: 823.61
• IUPAC Name: [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,45H,6-7,9,11-13,15,17-19,22,25-44H2,1-5H3/b10-8-,16-14-,21-20-,24-23-
• InChIKey: YPMAKAQHGQCVID-LTFXTMEVSA-N
• XLogP: 12.45
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.18
LogP ≤ 5	12.45
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 [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138307191) is [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YPMAKAQHGQCVID-LTFXTMEVSA-N. The full InChI is InChI=1S/C47H86NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,45H,6-7,9,11-13,15,17-19,22,25-44H2,1-5H3/b10-8-,16-14-,21-20-,24-23-.

What are the key properties of [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 824.18 g/mol, XLogP of 12.45, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-pentadecanoyloxy-2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138307191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).