2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C89H152NO8+ — CID 164509883

About 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164509883) has the molecular formula C89H152NO8+ and a molecular weight of 1364.19 g/mol. Its IUPAC name is 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164509883
• Molecular Formula: C89H152NO8+
• Molecular Weight: 1364.19 g/mol
• Exact Mass: 1363.15
• IUPAC Name: 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]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\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C89H151NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-87(92)98-85(84-97-89(88(93)94)95-82-81-90(3,4)5)83-96-86(91)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,38,40,42-43,45-46,48,50,54,56,60,62,66,68,85,89H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-37,39,41,44,47,49,51-53,55,57-59,61,63-65,67,69-84H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,34-32-,40-38-,43-42-,46-45-,50-48-,56-54-,62-60-,68-66-
• InChIKey: ZYRQOWAUTSXZEP-VVJHUXIMSA-O
• XLogP: 26.20
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 74
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1364.19
LogP ≤ 5	26.20
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-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164509883) is 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]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\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZYRQOWAUTSXZEP-VVJHUXIMSA-O. The full InChI is InChI=1S/C89H151NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-66-68-70-72-74-76-78-80-87(92)98-85(84-97-89(88(93)94)95-82-81-90(3,4)5)83-96-86(91)79-77-75-73-71-69-67-65-63-61-59-57-55-53-51-49-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,38,40,42-43,45-46,48,50,54,56,60,62,66,68,85,89H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-37,39,41,44,47,49,51-53,55,57-59,61,63-65,67,69-84H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,34-32-,40-38-,43-42-,46-45-,50-48-,56-54-,62-60-,68-66-.

What are the key properties of 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1364.19 g/mol, XLogP of 26.20, 74 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-pentatriacontanoyloxy-2-[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-8,11,14,17,20,23,26,29,32,35,38,41-dodecaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164509883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).