2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C52H93NO9P+ — CID 156993447

About 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156993447) has the molecular formula C52H93NO9P+ and a molecular weight of 907.29 g/mol. Its IUPAC name is 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 156993447
• Molecular Formula: C52H93NO9P+
• Molecular Weight: 907.29 g/mol
• Exact Mass: 906.66
• IUPAC Name: 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C52H92NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-28-31-35-39-43-51(55)59-47-50(48-61-63(57,58)60-46-45-53(3,4)5)62-52(56)44-40-36-32-29-26-25-27-30-34-38-42-49(54)41-37-33-13-11-9-7-2/h9,11,25-26,30,32-34,36-38,42,49-50,54H,6-8,10,12-24,27-29,31,35,39-41,43-48H2,1-5H3/p+1/b11-9-,26-25-,34-30-,36-32-,37-33-,42-38+/t49?,50-/m1/s1
• InChIKey: UDMGHDAYCKUKCT-UEKNKZJOSA-O
• XLogP: 13.55
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.29
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	2
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156993447) is 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UDMGHDAYCKUKCT-UEKNKZJOSA-O. The full InChI is InChI=1S/C52H92NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-28-31-35-39-43-51(55)59-47-50(48-61-63(57,58)60-46-45-53(3,4)5)62-52(56)44-40-36-32-29-26-25-27-30-34-38-42-49(54)41-37-33-13-11-9-7-2/h9,11,25-26,30,32-34,36-38,42,49-50,54H,6-8,10,12-24,27-29,31,35,39-41,43-48H2,1-5H3/p+1/b11-9-,26-25-,34-30-,36-32-,37-33-,42-38+/t49?,50-/m1/s1.

What are the key properties of 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 907.29 g/mol, XLogP of 13.55, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-3-docosanoyloxy-2-[(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156993447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).