2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium

C86H164NO8+ — CID 164500667

About 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164500667) has the molecular formula C86H164NO8+ and a molecular weight of 1340.26 g/mol. Its IUPAC name is 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164500667
• Molecular Formula: C86H164NO8+
• Molecular Weight: 1340.26 g/mol
• Exact Mass: 1339.25
• IUPAC Name: 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C86H163NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(88)93-80-82(81-94-86(85(90)91)92-79-78-87(3,4)5)95-84(89)77-75-73-71-69-67-65-63-61-59-57-55-53-51-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,82,86H,6-18,20,22-24,26,28-30,32,34-81H2,1-5H3/p+1/b21-19-,27-25-,33-31-
• InChIKey: ZGRSFFVVBYLZJJ-UEZFOCAYSA-O
• XLogP: 27.05
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 80
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1340.26
LogP ≤ 5	27.05
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium (CID 164500667) is 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZGRSFFVVBYLZJJ-UEZFOCAYSA-O. The full InChI is InChI=1S/C86H163NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-72-74-76-83(88)93-80-82(81-94-86(85(90)91)92-79-78-87(3,4)5)95-84(89)77-75-73-71-69-67-65-63-61-59-57-55-53-51-48-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,25,27,31,33,82,86H,6-18,20,22-24,26,28-30,32,34-81H2,1-5H3/p+1/b21-19-,27-25-,33-31-.

What are the key properties of 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1340.26 g/mol, XLogP of 27.05, 80 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[2-[(18Z,21Z,24Z)-dotriaconta-18,21,24-trienoyl]oxy-3-tetratetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164500667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).