2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H85NO8P+ — CID 134777778

About 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134777778) has the molecular formula C52H85NO8P+ and a molecular weight of 883.22 g/mol. Its IUPAC name is 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134777778
• Molecular Formula: C52H85NO8P+
• Molecular Weight: 883.22 g/mol
• Exact Mass: 882.60
• IUPAC Name: 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC
• InChI: InChI=1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,50H,6-7,12-13,18-19,24-25,30-31,36-49H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+,35-33+/t50-/m1/s1
• InChIKey: XAFPNZQFSGKDDB-XOLILEMWSA-O
• XLogP: 13.69
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.22
LogP ≤ 5	13.69
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-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134777778) is 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC.

What is the InChIKey of 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XAFPNZQFSGKDDB-XOLILEMWSA-O. The full InChI is InChI=1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,50H,6-7,12-13,18-19,24-25,30-31,36-49H2,1-5H3/p+1/b10-8+,11-9+,16-14+,17-15+,22-20+,23-21+,28-26+,29-27+,34-32+,35-33+/t50-/m1/s1.

What are the key properties of 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 883.22 g/mol, XLogP of 13.69, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2,3-bis[[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134777778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).