2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H85NO6P+ — CID 177417483

About 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 177417483) has the molecular formula C44H85NO6P+ and a molecular weight of 755.14 g/mol. Its IUPAC name is 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 177417483
• Molecular Formula: C44H85NO6P+
• Molecular Weight: 755.14 g/mol
• Exact Mass: 754.61
• IUPAC Name: 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H84NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,28,30,44H,6-13,15,17-19,21,23,26-27,29,31-43H2,1-5H3/p+1/b16-14-,22-20-,25-24-,30-28-/t44-/m1/s1
• InChIKey: BVGQVCOHZGMCHU-CEBJSYLQSA-O
• XLogP: 12.85
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.14
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 177417483) is 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is BVGQVCOHZGMCHU-CEBJSYLQSA-O. The full InChI is InChI=1S/C44H84NO6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,28,30,44H,6-13,15,17-19,21,23,26-27,29,31-43H2,1-5H3/p+1/b16-14-,22-20-,25-24-,30-28-/t44-/m1/s1.

What are the key properties of 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 755.14 g/mol, XLogP of 12.85, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 177417483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).