2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C60H108NO8+ — CID 164506890

About 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164506890) has the molecular formula C60H108NO8+ and a molecular weight of 971.52 g/mol. Its IUPAC name is 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164506890
• Molecular Formula: C60H108NO8+
• Molecular Weight: 971.52 g/mol
• Exact Mass: 970.81
• IUPAC Name: 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C60H107NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-57(62)67-54-56(55-68-60(59(64)65)66-53-52-61(3,4)5)69-58(63)51-49-47-45-43-41-39-36-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,36,41,43,56,60H,6-8,10,12-14,16,18-20,22,25-35,37-40,42,44-55H2,1-5H3/p+1/b11-9-,17-15-,24-23-,36-21-,43-41-
• InChIKey: ZSVIZAOMXGVMDI-GQFOYNGNSA-O
• XLogP: 16.46
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 52
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.52
LogP ≤ 5	16.46
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-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164506890) is 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZSVIZAOMXGVMDI-GQFOYNGNSA-O. The full InChI is InChI=1S/C60H107NO8/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-50-57(62)67-54-56(55-68-60(59(64)65)66-53-52-61(3,4)5)69-58(63)51-49-47-45-43-41-39-36-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,36,41,43,56,60H,6-8,10,12-14,16,18-20,22,25-35,37-40,42,44-55H2,1-5H3/p+1/b11-9-,17-15-,24-23-,36-21-,43-41-.

What are the key properties of 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 971.52 g/mol, XLogP of 16.46, 52 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-[(Z)-dotriacont-21-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164506890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).