Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium

C₁₉H₄₀NO₂+ — CID 59149018

About Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium

Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium (PubChem CID 59149018) has the molecular formula C₁₉H₄₀NO₂+ and a molecular weight of 314.53 g/mol. Its IUPAC name is trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium.

Molecular Properties

• Compound Name: Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
• PubChem CID: 59149018
• Molecular Formula: C₁₉H₄₀NO₂+
• Molecular Weight: 314.53 g/mol
• Exact Mass: 314.31
• IUPAC Name: trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium
• SMILES: CCCCCCCCCCCC(C)C(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C19H40NO2/c1-6-7-8-9-10-11-12-13-14-15-18(2)19(21)22-17-16-20(3,4)5/h18H,6-17H2,1-5H3/q+1
• InChIKey: RJUOFUBECYSSNI-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.53
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?

The IUPAC name of Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium (CID 59149018) is trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium.

What is the SMILES notation for Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?

The canonical SMILES for Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium is CCCCCCCCCCCC(C)C(=O)OCC[N+](C)(C)C.

What is the InChIKey of Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?

The InChIKey is RJUOFUBECYSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40NO2/c1-6-7-8-9-10-11-12-13-14-15-18(2)19(21)22-17-16-20(3,4)5/h18H,6-17H2,1-5H3/q+1.

What are the key properties of Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium?

Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium has a molecular weight of 314.53 g/mol, XLogP of 4.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Trimethyl-[2-(2-methyltridecanoyloxy)ethyl]azanium is sourced from PubChem (CID 59149018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59149018 — identifiers, structure, computed properties (public domain)

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