[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C68H118NO8P — CID 164509494

About [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164509494) has the molecular formula C68H118NO8P and a molecular weight of 1108.66 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164509494
• Molecular Formula: C68H118NO8P
• Molecular Weight: 1108.66 g/mol
• Exact Mass: 1107.86
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 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\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C68H118NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-68(71)77-66(65-76-78(72,73)75-63-62-69(3,4)5)64-74-67(70)60-58-56-54-52-50-48-46-44-42-40-38-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32-33,35,37,41,43,47,49,53,55,66H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,34,36,38-40,42,44-46,48,50-52,54,56-65H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,33-32-,37-35-,43-41-,49-47-,55-53-
• InChIKey: ZXXCQPSIIHEVNQ-YVUXDHECSA-N
• XLogP: 19.52
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 57
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1108.66
LogP ≤ 5	19.52
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 [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164509494) is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 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\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZXXCQPSIIHEVNQ-YVUXDHECSA-N. The full InChI is InChI=1S/C68H118NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-61-68(71)77-66(65-76-78(72,73)75-63-62-69(3,4)5)64-74-67(70)60-58-56-54-52-50-48-46-44-42-40-38-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32-33,35,37,41,43,47,49,53,55,66H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,34,36,38-40,42,44-46,48,50-52,54,56-65H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,33-32-,37-35-,43-41-,49-47-,55-53-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1108.66 g/mol, XLogP of 19.52, 57 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-5,8,11,14,17,20,23,26,29-nonaenoyl]oxy-3-octacosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164509494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).