2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium

C93H174NO8+ — CID 164509762

About 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164509762) has the molecular formula C93H174NO8+ and a molecular weight of 1434.41 g/mol. Its IUPAC name is 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164509762
• Molecular Formula: C93H174NO8+
• Molecular Weight: 1434.41 g/mol
• Exact Mass: 1433.32
• IUPAC Name: 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C93H173NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-46-48-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-90(95)100-87-89(88-101-93(92(97)98)99-86-85-94(3,4)5)102-91(96)84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,89,93H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-88H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-
• InChIKey: ZYJUSRRYOYBZPU-FUKQIHFBSA-O
• XLogP: 29.33
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 85
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1434.41
LogP ≤ 5	29.33
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-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium (CID 164509762) is 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZYJUSRRYOYBZPU-FUKQIHFBSA-O. The full InChI is InChI=1S/C93H173NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-46-48-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-90(95)100-87-89(88-101-93(92(97)98)99-86-85-94(3,4)5)102-91(96)84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-47-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,89,93H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-88H2,1-5H3/p+1/b11-9-,17-15-,23-21-,29-27-,35-33-.

What are the key properties of 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1434.41 g/mol, XLogP of 29.33, 85 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[2-[(25Z,28Z,31Z,34Z,37Z)-tetraconta-25,28,31,34,37-pentaenoyl]oxy-3-tritetracontanoyloxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164509762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).