[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C74H112NO8P — CID 164502463

About [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164502463) has the molecular formula C74H112NO8P and a molecular weight of 1174.68 g/mol. Its IUPAC name is [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164502463
• Molecular Formula: C74H112NO8P
• Molecular Weight: 1174.68 g/mol
• Exact Mass: 1173.81
• IUPAC Name: [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]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\C/C=C\CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/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/C74H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-74(77)83-72(71-82-84(78,79)81-69-68-75(3,4)5)70-80-73(76)66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,37,39-40,42-43,45-46,48-49,51-52,54-55,57-58,60,72H,6-7,12-13,18-19,24-25,30-31,36,38,41,44,47,50,53,56,59,61-71H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,39-37-,42-40-,45-43-,48-46-,51-49-,54-52-,57-55-,60-58-
• InChIKey: ZKEIRMZMWWJYPW-NAZUTQKCSA-N
• XLogP: 19.84
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1174.68
LogP ≤ 5	19.84
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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164502463) is [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]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\C/C=C\CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/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 [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZKEIRMZMWWJYPW-NAZUTQKCSA-N. The full InChI is InChI=1S/C74H112NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-74(77)83-72(71-82-84(78,79)81-69-68-75(3,4)5)70-80-73(76)66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,37,39-40,42-43,45-46,48-49,51-52,54-55,57-58,60,72H,6-7,12-13,18-19,24-25,30-31,36,38,41,44,47,50,53,56,59,61-71H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,39-37-,42-40-,45-43-,48-46-,51-49-,54-52-,57-55-,60-58-.

What are the key properties of [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1174.68 g/mol, XLogP of 19.84, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriaconta-7,10,13,16,19,22,25,28,31-nonaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164502463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).