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

C75H128NO8+ — CID 164501578

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

2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164501578) has the molecular formula C75H128NO8+ and a molecular weight of 1171.85 g/mol. Its IUPAC name is 2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164501578
• Molecular Formula: C75H128NO8+
• Molecular Weight: 1171.85 g/mol
• Exact Mass: 1170.96
• IUPAC Name: 2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]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\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C75H127NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-66-73(78)84-71(70-83-75(74(79)80)81-68-67-76(3,4)5)69-82-72(77)65-63-61-59-57-55-53-51-49-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,29-30,32-33,35-36,38-39,41-42,44-45,71,75H,6-7,9,11-13,15,17-19,21,23-25,28,31,34,37,40,43,46-70H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-
• InChIKey: ZIKNMFSPUOUTFO-BWYIDNBUSA-O
• XLogP: 21.19
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 62
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.85
LogP ≤ 5	21.19
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-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164501578) is 2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

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

The canonical SMILES for 2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]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\CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

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

The InChIKey is ZIKNMFSPUOUTFO-BWYIDNBUSA-O. The full InChI is InChI=1S/C75H127NO8/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-66-73(78)84-71(70-83-75(74(79)80)81-68-67-76(3,4)5)69-82-72(77)65-63-61-59-57-55-53-51-49-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,29-30,32-33,35-36,38-39,41-42,44-45,71,75H,6-7,9,11-13,15,17-19,21,23-25,28,31,34,37,40,43,46-70H2,1-5H3/p+1/b10-8-,16-14-,22-20-,27-26-,30-29-,33-32-,36-35-,39-38-,42-41-,45-44-.

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

2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1171.85 g/mol, XLogP of 21.19, 62 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-henicosanoyloxy-2-[(14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-14,17,20,23,26,29,32,35,38,41-decaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164501578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).