2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide

C7H16BrNO2 — CID 45038079

IUPAC2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide
SMILES[2H]C([2H])([2H])[N+](CCOC(C)=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2D3,3D3,4D3;
InChIKeyZEHGKSPCAMLJDC-WWMMTMLWSA-M
MW235.17 g/mol
LogP-2.74
Rot. Bonds6

About 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide

2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide (PubChem CID 45038079) has the molecular formula C7H16BrNO2 and a molecular weight of 235.17 g/mol. Its IUPAC name is 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide.

Molecular Properties

Compound Name2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide
PubChem CID45038079
Molecular FormulaC7H16BrNO2
Molecular Weight235.17 g/mol
Exact Mass234.09
IUPAC Name2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide
SMILES[2H]C([2H])([2H])[N+](CCOC(C)=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Br-]
InChIInChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2D3,3D3,4D3;
InChIKeyZEHGKSPCAMLJDC-WWMMTMLWSA-M
XLogP-2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.17
LogP ≤ 5-2.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide?
The IUPAC name of 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide (CID 45038079) is 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide.
What is the SMILES notation for 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide?
The canonical SMILES for 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide is [2H]C([2H])([2H])[N+](CCOC(C)=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Br-].
What is the InChIKey of 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide?
The InChIKey is ZEHGKSPCAMLJDC-WWMMTMLWSA-M. The full InChI is InChI=1S/C7H16NO2.BrH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1/i2D3,3D3,4D3;.
What are the key properties of 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide?
2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide has a molecular weight of 235.17 g/mol, XLogP of -2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide is sourced from PubChem (CID 45038079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).