Ammonium, benzyltriethyl-, bicarbonate

C₁₄H₂₃NO₃ — CID 29687

About Ammonium, benzyltriethyl-, bicarbonate

Ammonium, benzyltriethyl-, bicarbonate (PubChem CID 29687) has the molecular formula C₁₄H₂₃NO₃ and a molecular weight of 253.34 g/mol. Its IUPAC name is benzyl(triethyl)azanium;hydrogen carbonate.

Molecular Properties

• Compound Name: Ammonium, benzyltriethyl-, bicarbonate
• PubChem CID: 29687
• Molecular Formula: C₁₄H₂₃NO₃
• Molecular Weight: 253.34 g/mol
• Exact Mass: 253.17
• IUPAC Name: benzyl(triethyl)azanium;hydrogen carbonate
• SMILES: CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])O
• InChI: InChI=1S/C13H22N.CH2O3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3)4/h7-11H,4-6,12H2,1-3H3;(H2,2,3,4)/q+1;/p-1
• InChIKey: VIJKGBZMANAGQI-UHFFFAOYSA-M
• XLogP: 1.95
• TPSA: 60.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	253.34
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ammonium, benzyltriethyl-, bicarbonate?

The IUPAC name of Ammonium, benzyltriethyl-, bicarbonate (CID 29687) is benzyl(triethyl)azanium;hydrogen carbonate.

What is the SMILES notation for Ammonium, benzyltriethyl-, bicarbonate?

The canonical SMILES for Ammonium, benzyltriethyl-, bicarbonate is CC[N+](CC)(CC)Cc1ccccc1.O=C([O-])O.

What is the InChIKey of Ammonium, benzyltriethyl-, bicarbonate?

The InChIKey is VIJKGBZMANAGQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.CH2O3/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;2-1(3)4/h7-11H,4-6,12H2,1-3H3;(H2,2,3,4)/q+1;/p-1.

What are the key properties of Ammonium, benzyltriethyl-, bicarbonate?

Ammonium, benzyltriethyl-, bicarbonate has a molecular weight of 253.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ammonium, benzyltriethyl-, bicarbonate is sourced from PubChem (CID 29687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 29687 — identifiers, structure, computed properties (public domain)

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