4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

C53H99NO7 — CID 134723998

About 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate

4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (PubChem CID 134723998) has the molecular formula C53H99NO7 and a molecular weight of 862.37 g/mol. Its IUPAC name is 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

Molecular Properties

• Compound Name: 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• PubChem CID: 134723998
• Molecular Formula: C53H99NO7
• Molecular Weight: 862.37 g/mol
• Exact Mass: 861.74
• IUPAC Name: 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
• SMILES: CCCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h16,18,20,22,49-50H,6-15,17,19,21,23-48H2,1-5H3/b18-16+,22-20+
• InChIKey: CIOVQQLKFDUILE-DMRGGFNLSA-N
• XLogP: 13.48
• TPSA: 101.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.37
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The IUPAC name of 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate (CID 134723998) is 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate.

What is the SMILES notation for 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The canonical SMILES for 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is CCCCCC/C=C/C=C/CCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

The InChIKey is CIOVQQLKFDUILE-DMRGGFNLSA-N. The full InChI is InChI=1S/C53H99NO7/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h16,18,20,22,49-50H,6-15,17,19,21,23-48H2,1-5H3/b18-16+,22-20+.

What are the key properties of 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate?

4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate has a molecular weight of 862.37 g/mol, XLogP of 13.48, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-icosanoyloxy-2-[(14E,16E)-tricosa-14,16-dienoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 134723998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).