2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C78H135NO8P+ — CID 164509940

About 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164509940) has the molecular formula C78H135NO8P+ and a molecular weight of 1245.91 g/mol. Its IUPAC name is 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164509940
• Molecular Formula: C78H135NO8P+
• Molecular Weight: 1245.91 g/mol
• Exact Mass: 1244.99
• IUPAC Name: 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]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\CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C78H134NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-78(81)87-76(75-86-88(82,83)85-73-72-79(3,4)5)74-84-77(80)70-68-66-64-62-60-58-56-54-52-50-48-46-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,31-33,35-36,38-39,41-42,46,76H,6-7,9,11-13,15,17-18,23-24,29-30,34,37,40,43-45,47-75H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,33-32-,36-35-,39-38-,42-41-,46-31-
• InChIKey: ZYUNRRWYGDUHSK-YEPQSVLJSA-O
• XLogP: 23.60
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 65
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.91
LogP ≤ 5	23.60
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-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164509940) is 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]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\CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZYUNRRWYGDUHSK-YEPQSVLJSA-O. The full InChI is InChI=1S/C78H134NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-78(81)87-76(75-86-88(82,83)85-73-72-79(3,4)5)74-84-77(80)70-68-66-64-62-60-58-56-54-52-50-48-46-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,19-22,25-28,31-33,35-36,38-39,41-42,46,76H,6-7,9,11-13,15,17-18,23-24,29-30,34,37,40,43-45,47-75H2,1-5H3/p+1/b10-8-,16-14-,21-19-,22-20-,27-25-,28-26-,33-32-,36-35-,39-38-,42-41-,46-31-.

What are the key properties of 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1245.91 g/mol, XLogP of 23.60, 65 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(18Z,21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-18,21,24,27,30,33,36,39-octaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164509940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).