[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H100NO8P — CID 164501736

About [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164501736) has the molecular formula C62H100NO8P and a molecular weight of 1018.45 g/mol. Its IUPAC name is [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164501736
• Molecular Formula: C62H100NO8P
• Molecular Weight: 1018.45 g/mol
• Exact Mass: 1017.72
• IUPAC Name: [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• 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\CCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C62H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63(3,4)5)58-68-61(64)54-52-50-48-46-44-42-40-38-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,31-32,34-35,37,39-40,42,60H,6-7,12-13,18-19,24,27,30,33,36,38,41,43-59H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,35-34-,39-37-,42-40-
• InChIKey: ZISSFFABZBHVPW-QEVQZLILSA-N
• XLogP: 16.51
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1018.45
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164501736) is [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate 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\CCCCCCCCC(=O)OC(COC(=O)CCCCCC/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 [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZISSFFABZBHVPW-QEVQZLILSA-N. The full InChI is InChI=1S/C62H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63(3,4)5)58-68-61(64)54-52-50-48-46-44-42-40-38-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,31-32,34-35,37,39-40,42,60H,6-7,12-13,18-19,24,27,30,33,36,38,41,43-59H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-,32-31-,35-34-,39-37-,42-40-.

What are the key properties of [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1018.45 g/mol, XLogP of 16.51, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-10,13,16,19,22,25,28,31-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164501736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).