2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C88H151NO8P+ — CID 164500974

About 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164500974) has the molecular formula C88H151NO8P+ and a molecular weight of 1382.15 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164500974
• Molecular Formula: C88H151NO8P+
• Molecular Weight: 1382.15 g/mol
• Exact Mass: 1381.12
• IUPAC Name: 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C88H150NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-87(90)94-84-86(85-96-98(92,93)95-83-82-89(3,4)5)97-88(91)81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,39,41,45,47,51,53,86H,6-7,12-13,18-19,24-25,30-31,36-38,40,42-44,46,48-50,52,54-85H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,41-39-,47-45-,53-51-
• InChIKey: ZHHZFVHQXBEXMS-FDOXNWGJSA-O
• XLogP: 27.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 73
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.15
LogP ≤ 5	27.06
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-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164500974) is 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZHHZFVHQXBEXMS-FDOXNWGJSA-O. The full InChI is InChI=1S/C88H150NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-87(90)94-84-86(85-96-98(92,93)95-83-82-89(3,4)5)97-88(91)81-79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,39,41,45,47,51,53,86H,6-7,12-13,18-19,24-25,30-31,36-38,40,42-44,46,48-50,52,54-85H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,41-39-,47-45-,53-51-.

What are the key properties of 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1382.15 g/mol, XLogP of 27.06, 73 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-16,19,22,25,28,31,34,37-octaenoyl]oxy-3-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164500974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).