benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide

C16H28BrNO2Si — CID 10714434

IUPACbenzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide
SMILESCCOC(=O)C[N+](C)(Cc1ccccc1)C[Si](C)(C)C.[Br-]
InChIInChI=1S/C16H28NO2Si.BrH/c1-6-19-16(18)13-17(2,14-20(3,4)5)12-15-10-8-7-9-11-15;/h7-11H,6,12-14H2,1-5H3;1H/q+1;/p-1
InChIKeyIKKOLWMRVZGHOS-UHFFFAOYSA-M
MW374.40 g/mol
LogP0.08
Rot. Bonds7

About benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide

benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide (PubChem CID 10714434) has the molecular formula C16H28BrNO2Si and a molecular weight of 374.40 g/mol. Its IUPAC name is benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide.

Molecular Properties

Compound Namebenzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide
PubChem CID10714434
Molecular FormulaC16H28BrNO2Si
Molecular Weight374.40 g/mol
Exact Mass373.11
IUPAC Namebenzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide
SMILESCCOC(=O)C[N+](C)(Cc1ccccc1)C[Si](C)(C)C.[Br-]
InChIInChI=1S/C16H28NO2Si.BrH/c1-6-19-16(18)13-17(2,14-20(3,4)5)12-15-10-8-7-9-11-15;/h7-11H,6,12-14H2,1-5H3;1H/q+1;/p-1
InChIKeyIKKOLWMRVZGHOS-UHFFFAOYSA-M
XLogP0.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide?
The IUPAC name of benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide (CID 10714434) is benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide.
What is the SMILES notation for benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide?
The canonical SMILES for benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide is CCOC(=O)C[N+](C)(Cc1ccccc1)C[Si](C)(C)C.[Br-].
What is the InChIKey of benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide?
The InChIKey is IKKOLWMRVZGHOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO2Si.BrH/c1-6-19-16(18)13-17(2,14-20(3,4)5)12-15-10-8-7-9-11-15;/h7-11H,6,12-14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide?
benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide has a molecular weight of 374.40 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-ethoxy-2-oxoethyl)-methyl-(trimethylsilylmethyl)azanium bromide is sourced from PubChem (CID 10714434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).