2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H89NO9P+ — CID 156993701

About 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993701) has the molecular formula C50H89NO9P+ and a molecular weight of 879.23 g/mol. Its IUPAC name is 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993701
• Molecular Formula: C50H89NO9P+
• Molecular Weight: 879.23 g/mol
• Exact Mass: 878.63
• IUPAC Name: 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\CC1OC1C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H88NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-28-33-37-41-50(53)59-46(45-58-61(54,55)57-43-42-51(3,4)5)44-56-49(52)40-36-32-29-26-27-31-35-39-48-47(60-48)38-34-30-13-11-9-7-2/h14-15,17-18,26,29-31,34-35,46-48H,6-13,16,19-25,27-28,32-33,36-45H2,1-5H3/p+1/b15-14-,18-17-,29-26-,34-30-,35-31-/t46-,47?,48?/m1/s1
• InChIKey: QPQZCXIOFCGELQ-AYLXFQDGSA-O
• XLogP: 13.01
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.23
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993701) is 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\CC1OC1C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QPQZCXIOFCGELQ-AYLXFQDGSA-O. The full InChI is InChI=1S/C50H88NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-28-33-37-41-50(53)59-46(45-58-61(54,55)57-43-42-51(3,4)5)44-56-49(52)40-36-32-29-26-27-31-35-39-48-47(60-48)38-34-30-13-11-9-7-2/h14-15,17-18,26,29-31,34-35,46-48H,6-13,16,19-25,27-28,32-33,36-45H2,1-5H3/p+1/b15-14-,18-17-,29-26-,34-30-,35-31-/t46-,47?,48?/m1/s1.

What are the key properties of 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 879.23 g/mol, XLogP of 13.01, 42 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).