2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C50H89NO8P+ — CID 138140961

About 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138140961) has the molecular formula C50H89NO8P+ and a molecular weight of 863.23 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138140961
• Molecular Formula: C50H89NO8P+
• Molecular Weight: 863.23 g/mol
• Exact Mass: 862.63
• IUPAC Name: 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,28,33,35,48H,6-8,10,12-14,16,19,22,25-27,29-32,34,36-47H2,1-5H3/p+1/b11-9-,17-15-,20-18-,24-23-,28-21-,35-33-
• InChIKey: DACCJJIXTGMGHB-CIHXVFMSSA-O
• XLogP: 13.80
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.23
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	1
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-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138140961) is 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DACCJJIXTGMGHB-CIHXVFMSSA-O. The full InChI is InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,28,33,35,48H,6-8,10,12-14,16,19,22,25-27,29-32,34,36-47H2,1-5H3/p+1/b11-9-,17-15-,20-18-,24-23-,28-21-,35-33-.

What are the key properties of 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 863.23 g/mol, XLogP of 13.80, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138140961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).