2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C65H123NO8 — CID 164502631

About 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164502631) has the molecular formula C65H123NO8 and a molecular weight of 1046.70 g/mol. Its IUPAC name is 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164502631
• Molecular Formula: C65H123NO8
• Molecular Weight: 1046.70 g/mol
• Exact Mass: 1045.92
• IUPAC Name: 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C65H123NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-55-62(67)72-59-61(60-73-65(64(69)70)71-58-57-66(3,4)5)74-63(68)56-54-52-50-48-46-44-41-23-21-19-17-15-13-11-9-7-2/h17,19,23,41,61,65H,6-16,18,20-22,24-40,42-60H2,1-5H3/b19-17-,41-23-
• InChIKey: ZKMLKFSLXOUNRA-ACYGXMIFSA-N
• XLogP: 17.74
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 60
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.70
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164502631) is 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZKMLKFSLXOUNRA-ACYGXMIFSA-N. The full InChI is InChI=1S/C65H123NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-55-62(67)72-59-61(60-73-65(64(69)70)71-58-57-66(3,4)5)74-63(68)56-54-52-50-48-46-44-41-23-21-19-17-15-13-11-9-7-2/h17,19,23,41,61,65H,6-16,18,20-22,24-40,42-60H2,1-5H3/b19-17-,41-23-.

What are the key properties of 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1046.70 g/mol, XLogP of 17.74, 60 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hexatriacontanoyloxy-2-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164502631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).