2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C49H91NO8P+ — CID 138212255

About 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138212255) has the molecular formula C49H91NO8P+ and a molecular weight of 853.24 g/mol. Its IUPAC name is 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138212255
• Molecular Formula: C49H91NO8P+
• Molecular Weight: 853.24 g/mol
• Exact Mass: 852.65
• IUPAC Name: 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C49H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h9,11,15,17,29,32,36,38,47H,6-8,10,12-14,16,18-28,30-31,33-35,37,39-46H2,1-5H3/p+1/b11-9-,17-15-,32-29-,38-36-
• InChIKey: MNKNCTPEDUSNSX-LGUKERAOSA-O
• XLogP: 13.86
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.24
LogP ≤ 5	13.86
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-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138212255) is 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

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

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

The InChIKey is MNKNCTPEDUSNSX-LGUKERAOSA-O. The full InChI is InChI=1S/C49H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50(3,4)5)58-49(52)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h9,11,15,17,29,32,36,38,47H,6-8,10,12-14,16,18-28,30-31,33-35,37,39-46H2,1-5H3/p+1/b11-9-,17-15-,32-29-,38-36-.

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

2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 853.24 g/mol, XLogP of 13.86, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138212255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).