2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide

C21H34BrNO2 — CID 21149401

IUPAC2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.[Br-]
InChIInChI=1S/C21H34NO2.BrH/c1-4-22(3,5-2)16-17-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19-20H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyFYRDBUULLGFMLL-UHFFFAOYSA-M
MW412.41 g/mol
LogP1.38
Rot. Bonds8

About 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide

2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide (PubChem CID 21149401) has the molecular formula C21H34BrNO2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide.

Molecular Properties

Compound Name2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
PubChem CID21149401
Molecular FormulaC21H34BrNO2
Molecular Weight412.41 g/mol
Exact Mass411.18
IUPAC Name2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.[Br-]
InChIInChI=1S/C21H34NO2.BrH/c1-4-22(3,5-2)16-17-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19-20H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyFYRDBUULLGFMLL-UHFFFAOYSA-M
XLogP1.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.38
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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Related Compounds

2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide
CID 23618028
diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide
CID 24833082
2,2,2-trichloroethyl 2-cyclohexyl-2-phenylacetate
CID 132507393
diethyl-methyl-[2-[(2R,3R)-3-methyl-2-phenylpentanoyl]oxyethyl]azanium
CID 38989053
2-(2,2-dimethylpyrrolidin-1-yl)ethyl 2-cyclopentyl-2-phenylacetate;hydrochloride
CID 54609005
2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide
CID 3028235
[5-[[methyl(propan-2-yl)amino]methyl]furan-2-yl]methyl 2-cyclohexyl-2-phenylacetate
CID 10407630
methyl 2-cyclopropyl-2-phenylacetate
CID 82075532
(2R)-2-cyclohexyl-2-phenylacetate
CID 6931336
2-cyclopentyl-2-phenylacetic acid;2-(2-hydroxyethoxy)ethanol
CID 175204467
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide?
The IUPAC name of 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide (CID 21149401) is 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide.
What is the SMILES notation for 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide?
The canonical SMILES for 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide is CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.[Br-].
What is the InChIKey of 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide?
The InChIKey is FYRDBUULLGFMLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34NO2.BrH/c1-4-22(3,5-2)16-17-24-21(23)20(18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19-20H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide?
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide has a molecular weight of 412.41 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide is sourced from PubChem (CID 21149401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).