tributyl-(2-ethoxy-2-oxoethyl)azanium bromide

C16H34BrNO2 — CID 24832974

IUPACtributyl-(2-ethoxy-2-oxoethyl)azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CC(=O)OCC.[Br-]
InChIInChI=1S/C16H34NO2.BrH/c1-5-9-12-17(13-10-6-2,14-11-7-3)15-16(18)19-8-4;/h5-15H2,1-4H3;1H/q+1;/p-1
InChIKeySCFFXCJGUQSSKP-UHFFFAOYSA-M
MW352.36 g/mol
LogP0.77
Rot. Bonds12

About tributyl-(2-ethoxy-2-oxoethyl)azanium bromide

tributyl-(2-ethoxy-2-oxoethyl)azanium bromide (PubChem CID 24832974) has the molecular formula C16H34BrNO2 and a molecular weight of 352.36 g/mol. Its IUPAC name is tributyl-(2-ethoxy-2-oxoethyl)azanium bromide.

Molecular Properties

Compound Nametributyl-(2-ethoxy-2-oxoethyl)azanium bromide
PubChem CID24832974
Molecular FormulaC16H34BrNO2
Molecular Weight352.36 g/mol
Exact Mass351.18
IUPAC Nametributyl-(2-ethoxy-2-oxoethyl)azanium bromide
SMILESCCCC[N+](CCCC)(CCCC)CC(=O)OCC.[Br-]
InChIInChI=1S/C16H34NO2.BrH/c1-5-9-12-17(13-10-6-2,14-11-7-3)15-16(18)19-8-4;/h5-15H2,1-4H3;1H/q+1;/p-1
InChIKeySCFFXCJGUQSSKP-UHFFFAOYSA-M
XLogP0.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 50.77
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 tributyl-(2-ethoxy-2-oxoethyl)azanium bromide?
The IUPAC name of tributyl-(2-ethoxy-2-oxoethyl)azanium bromide (CID 24832974) is tributyl-(2-ethoxy-2-oxoethyl)azanium bromide.
What is the SMILES notation for tributyl-(2-ethoxy-2-oxoethyl)azanium bromide?
The canonical SMILES for tributyl-(2-ethoxy-2-oxoethyl)azanium bromide is CCCC[N+](CCCC)(CCCC)CC(=O)OCC.[Br-].
What is the InChIKey of tributyl-(2-ethoxy-2-oxoethyl)azanium bromide?
The InChIKey is SCFFXCJGUQSSKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H34NO2.BrH/c1-5-9-12-17(13-10-6-2,14-11-7-3)15-16(18)19-8-4;/h5-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tributyl-(2-ethoxy-2-oxoethyl)azanium bromide?
tributyl-(2-ethoxy-2-oxoethyl)azanium bromide has a molecular weight of 352.36 g/mol, XLogP of 0.77, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-(2-ethoxy-2-oxoethyl)azanium bromide is sourced from PubChem (CID 24832974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).