2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C72H130NO8+ — CID 164503692

About 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164503692) has the molecular formula C72H130NO8+ and a molecular weight of 1137.83 g/mol. Its IUPAC name is 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164503692
• Molecular Formula: C72H130NO8+
• Molecular Weight: 1137.83 g/mol
• Exact Mass: 1136.98
• IUPAC Name: 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C72H129NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-48-50-52-54-56-58-60-62-69(74)79-66-68(67-80-72(71(76)77)78-65-64-73(3,4)5)81-70(75)63-61-59-57-55-53-51-49-47-45-43-41-38-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,38,41,68,72H,6-8,10,12-14,16,18-20,22,25,28,30-37,39-40,42-67H2,1-5H3/p+1/b11-9-,17-15-,23-21-,26-24-,29-27-,41-38-
• InChIKey: ZMNXVMNFBCKUOP-IMIWQGCISA-O
• XLogP: 20.91
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 63
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.83
LogP ≤ 5	20.91
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-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164503692) is 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZMNXVMNFBCKUOP-IMIWQGCISA-O. The full InChI is InChI=1S/C72H129NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-39-40-42-44-46-48-50-52-54-56-58-60-62-69(74)79-66-68(67-80-72(71(76)77)78-65-64-73(3,4)5)81-70(75)63-61-59-57-55-53-51-49-47-45-43-41-38-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,26-27,29,38,41,68,72H,6-8,10,12-14,16,18-20,22,25,28,30-37,39-40,42-67H2,1-5H3/p+1/b11-9-,17-15-,23-21-,26-24-,29-27-,41-38-.

What are the key properties of 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1137.83 g/mol, XLogP of 20.91, 63 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-[(Z)-tetratriacont-23-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164503692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).