2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C62H111NO8P+ — CID 164504408

About 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164504408) has the molecular formula C62H111NO8P+ and a molecular weight of 1029.54 g/mol. Its IUPAC name is 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164504408
• Molecular Formula: C62H111NO8P+
• Molecular Weight: 1029.54 g/mol
• Exact Mass: 1028.80
• IUPAC Name: 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C62H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63(3,4)5)58-68-61(64)54-52-50-48-46-44-42-40-38-36-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-27,29-30,60H,6-7,9,11-13,18-19,24-25,28,31-59H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,27-26-,30-29-
• InChIKey: ZNYQNBMRPVVOAN-IPNKFIAYSA-O
• XLogP: 18.26
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 53
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.54
LogP ≤ 5	18.26
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-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164504408) is 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZNYQNBMRPVVOAN-IPNKFIAYSA-O. The full InChI is InChI=1S/C62H110NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-62(65)71-60(59-70-72(66,67)69-57-56-63(3,4)5)58-68-61(64)54-52-50-48-46-44-42-40-38-36-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-27,29-30,60H,6-7,9,11-13,18-19,24-25,28,31-59H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,27-26-,30-29-.

What are the key properties of 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1029.54 g/mol, XLogP of 18.26, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164504408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).