2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C65H118NO8+ — CID 164503686

About 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164503686) has the molecular formula C65H118NO8+ and a molecular weight of 1041.66 g/mol. Its IUPAC name is 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164503686
• Molecular Formula: C65H118NO8+
• Molecular Weight: 1041.66 g/mol
• Exact Mass: 1040.89
• IUPAC Name: 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C65H117NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-63(68)74-61(60-73-65(64(69)70)71-58-57-66(3,4)5)59-72-62(67)55-53-51-49-47-45-43-41-39-37-35-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,61,65H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33-60H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,32-31-
• InChIKey: ZMNSXVYNMFXBMT-FUMHXMHSSA-O
• XLogP: 18.41
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 57
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.66
LogP ≤ 5	18.41
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-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164503686) is 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZMNSXVYNMFXBMT-FUMHXMHSSA-O. The full InChI is InChI=1S/C65H117NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-63(68)74-61(60-73-65(64(69)70)71-58-57-66(3,4)5)59-72-62(67)55-53-51-49-47-45-43-41-39-37-35-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31-32,61,65H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,33-60H2,1-5H3/p+1/b10-8-,16-14-,22-20-,28-26-,32-31-.

What are the key properties of 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 1041.66 g/mol, XLogP of 18.41, 57 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[3-pentacosanoyloxy-2-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164503686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).