2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H81NO8P+ — CID 134782670

About 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134782670) has the molecular formula C48H81NO8P+ and a molecular weight of 831.15 g/mol. Its IUPAC name is 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134782670
• Molecular Formula: C48H81NO8P+
• Molecular Weight: 831.15 g/mol
• Exact Mass: 830.57
• IUPAC Name: 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,22-25,28-31,34-37,46H,6-15,20-21,26-27,32-33,38-45H2,1-5H3/p+1/b18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,36-34-,37-35-
• InChIKey: KCIQBQCUXASTLU-BABJFZKUSA-O
• XLogP: 12.57
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.15
LogP ≤ 5	12.57
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-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134782670) is 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC.

What is the InChIKey of 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KCIQBQCUXASTLU-BABJFZKUSA-O. The full InChI is InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,22-25,28-31,34-37,46H,6-15,20-21,26-27,32-33,38-45H2,1-5H3/p+1/b18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,36-34-,37-35-.

What are the key properties of 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 831.15 g/mol, XLogP of 12.57, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-bis[[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134782670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).