2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H81NO8P+ — CID 52922566

About 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 52922566) has the molecular formula C45H81NO8P+ and a molecular weight of 795.12 g/mol. Its IUPAC name is 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 52922566
• Molecular Formula: C45H81NO8P+
• Molecular Weight: 795.12 g/mol
• Exact Mass: 794.57
• IUPAC Name: 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,19-22,24,26,30,32,43H,6-13,15,17-18,23,25,27-29,31,33-42H2,1-5H3/p+1/b16-14-,21-19-,22-20-,26-24-,32-30-/t43-/m1/s1
• InChIKey: HQLGKQRQDDOQEJ-QWUAAQRUSA-O
• XLogP: 12.07
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.12
LogP ≤ 5	12.07
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)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 52922566) is 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HQLGKQRQDDOQEJ-QWUAAQRUSA-O. The full InChI is InChI=1S/C45H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,19-22,24,26,30,32,43H,6-13,15,17-18,23,25,27-29,31,33-42H2,1-5H3/p+1/b16-14-,21-19-,22-20-,26-24-,32-30-/t43-/m1/s1.

What are the key properties of 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 795.12 g/mol, XLogP of 12.07, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 52922566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).