2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C62H118NO8+ — CID 164506351

About 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164506351) has the molecular formula C62H118NO8+ and a molecular weight of 1005.62 g/mol. Its IUPAC name is 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164506351
• Molecular Formula: C62H118NO8+
• Molecular Weight: 1005.62 g/mol
• Exact Mass: 1004.89
• IUPAC Name: 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C62H117NO8/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-60(65)71-58(56-69-59(64)52-50-48-11-9-7-2)57-70-62(61(66)67)68-55-54-63(3,4)5/h15-16,18-19,58,62H,6-14,17,20-57H2,1-5H3/p+1/b16-15-,19-18-
• InChIKey: ZRUNOPTUSXYKLT-GJLVVWLQSA-O
• XLogP: 17.91
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.62
LogP ≤ 5	17.91
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-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164506351) is 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZRUNOPTUSXYKLT-GJLVVWLQSA-O. The full InChI is InChI=1S/C62H117NO8/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-60(65)71-58(56-69-59(64)52-50-48-11-9-7-2)57-70-62(61(66)67)68-55-54-63(3,4)5/h15-16,18-19,58,62H,6-14,17,20-57H2,1-5H3/p+1/b16-15-,19-18-.

What are the key properties of 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1005.62 g/mol, XLogP of 17.91, 57 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-octanoyloxy-2-[(33Z,36Z)-tetratetraconta-33,36-dienoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164506351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).