2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium

C74H124NO8+ — CID 164508082

About 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164508082) has the molecular formula C74H124NO8+ and a molecular weight of 1155.80 g/mol. Its IUPAC name is 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164508082
• Molecular Formula: C74H124NO8+
• Molecular Weight: 1155.80 g/mol
• Exact Mass: 1154.93
• IUPAC Name: 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium
• 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\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C74H123NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-72(77)83-70(69-82-74(73(78)79)80-67-66-75(3,4)5)68-81-71(76)64-62-60-58-56-54-52-50-48-46-44-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,30-31,33-34,36-37,39-40,42-43,47,49,53,55,70,74H,6-7,9,11-13,15,17-19,21,23-25,27,29,32,35,38,41,44-46,48,50-52,54,56-69H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,31-30-,34-33-,37-36-,40-39-,43-42-,49-47-,55-53-
• InChIKey: ZVFBOIIQYCFASE-UEGAIIBLSA-O
• XLogP: 20.57
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 60
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.80
LogP ≤ 5	20.57
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-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium (CID 164508082) is 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium 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\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZVFBOIIQYCFASE-UEGAIIBLSA-O. The full InChI is InChI=1S/C74H123NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-72(77)83-70(69-82-74(73(78)79)80-67-66-75(3,4)5)68-81-71(76)64-62-60-58-56-54-52-50-48-46-44-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,30-31,33-34,36-37,39-40,42-43,47,49,53,55,70,74H,6-7,9,11-13,15,17-19,21,23-25,27,29,32,35,38,41,44-46,48,50-52,54,56-69H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,31-30-,34-33-,37-36-,40-39-,43-42-,49-47-,55-53-.

What are the key properties of 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1155.80 g/mol, XLogP of 20.57, 60 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[2-[(7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z,31Z,34Z,37Z)-tetraconta-7,10,13,16,19,22,25,28,31,34,37-undecaenoyl]oxy-3-tetracosanoyloxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164508082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).