triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium

C28H52NO3+ — CID 45110448

About triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium

triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium (PubChem CID 45110448) has the molecular formula C28H52NO3+ and a molecular weight of 450.73 g/mol. Its IUPAC name is triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium
• PubChem CID: 45110448
• Molecular Formula: C28H52NO3+
• Molecular Weight: 450.73 g/mol
• Exact Mass: 450.39
• IUPAC Name: triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOCC[N+](CC)(CC)CC
• InChI: InChI=1S/C28H52NO3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(30)32-27-26-31-25-24-29(6-2,7-3)8-4/h9-10,12-13,15-16H,5-8,11,14,17-27H2,1-4H3/q+1/b10-9-,13-12-,16-15-
• InChIKey: SYIBBNDXMNUNOB-YOILPLPUSA-N
• XLogP: 7.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 22
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.73
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium?

The IUPAC name of triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium (CID 45110448) is triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium.

What is the SMILES notation for triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium?

The canonical SMILES for triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCOCC[N+](CC)(CC)CC.

What is the InChIKey of triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium?

The InChIKey is SYIBBNDXMNUNOB-YOILPLPUSA-N. The full InChI is InChI=1S/C28H52NO3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(30)32-27-26-31-25-24-29(6-2,7-3)8-4/h9-10,12-13,15-16H,5-8,11,14,17-27H2,1-4H3/q+1/b10-9-,13-12-,16-15-.

What are the key properties of triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium?

triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium has a molecular weight of 450.73 g/mol, XLogP of 7.01, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[2-[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyethoxy]ethyl]azanium is sourced from PubChem (CID 45110448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).