[3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

C50H94NO7+ — CID 138302281

About [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium

[3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (PubChem CID 138302281) has the molecular formula C50H94NO7+ and a molecular weight of 821.30 g/mol. Its IUPAC name is [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
• PubChem CID: 138302281
• Molecular Formula: C50H94NO7+
• Molecular Weight: 821.30 g/mol
• Exact Mass: 820.70
• IUPAC Name: [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C50H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46-47H,6-19,24-45H2,1-5H3/p+1/b22-20-,23-21-
• InChIKey: YAEBZCQZNKGITO-YEUCEMRASA-O
• XLogP: 13.64
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.30
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

The IUPAC name of [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium (CID 138302281) is [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium.

What is the SMILES notation for [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

The canonical SMILES for [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

The InChIKey is YAEBZCQZNKGITO-YEUCEMRASA-O. The full InChI is InChI=1S/C50H93NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,46-47H,6-19,24-45H2,1-5H3/p+1/b22-20-,23-21-.

What are the key properties of [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium?

[3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium has a molecular weight of 821.30 g/mol, XLogP of 13.64, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-bis[[(Z)-icos-11-enoyl]oxy]propoxy]-1-carboxypropyl]-trimethylazanium is sourced from PubChem (CID 138302281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).