2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

C67H127NO8 — CID 164507111

About 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate

2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (PubChem CID 164507111) has the molecular formula C67H127NO8 and a molecular weight of 1074.75 g/mol. Its IUPAC name is 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• PubChem CID: 164507111
• Molecular Formula: C67H127NO8
• Molecular Weight: 1074.75 g/mol
• Exact Mass: 1073.96
• IUPAC Name: 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-]
• InChI: InChI=1S/C67H127NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-55-57-64(69)74-61-63(62-75-67(66(71)72)73-60-59-68(3,4)5)76-65(70)58-56-54-52-50-48-46-44-41-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,63,67H,6-14,16,18-20,22,24-62H2,1-5H3/b17-15-,23-21-
• InChIKey: ZTHFFSMRYSYZPZ-IUFKAHDJSA-N
• XLogP: 18.52
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 62
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1074.75
LogP ≤ 5	18.52
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-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The IUPAC name of 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate (CID 164507111) is 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate.

What is the SMILES notation for 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The canonical SMILES for 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-].

What is the InChIKey of 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

The InChIKey is ZTHFFSMRYSYZPZ-IUFKAHDJSA-N. The full InChI is InChI=1S/C67H127NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-55-57-64(69)74-61-63(62-75-67(66(71)72)73-60-59-68(3,4)5)76-65(70)58-56-54-52-50-48-46-44-41-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,63,67H,6-14,16,18-20,22,24-62H2,1-5H3/b17-15-,23-21-.

What are the key properties of 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate?

2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate has a molecular weight of 1074.75 g/mol, XLogP of 18.52, 62 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-heptatriacontanoyloxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]-2-[2-(trimethylazaniumyl)ethoxy]acetate is sourced from PubChem (CID 164507111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).