diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide

C22H36BrNO3 — CID 24833082

IUPACdiethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1C.[Br-]
InChIInChI=1S/C22H36NO3.BrH/c1-5-23(4,6-2)16-17-26-21(24)20(19-13-8-7-9-14-19)22(25)15-11-10-12-18(22)3;/h7-9,13-14,18,20,25H,5-6,10-12,15-17H2,1-4H3;1H/q+1;/p-1
InChIKeyWXSMDQDTNLFRFQ-UHFFFAOYSA-M
MW442.44 g/mol
LogP0.75
Rot. Bonds8

About diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide

diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide (PubChem CID 24833082) has the molecular formula C22H36BrNO3 and a molecular weight of 442.44 g/mol. Its IUPAC name is diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide.

Molecular Properties

Compound Namediethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide
PubChem CID24833082
Molecular FormulaC22H36BrNO3
Molecular Weight442.44 g/mol
Exact Mass441.19
IUPAC Namediethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1C.[Br-]
InChIInChI=1S/C22H36NO3.BrH/c1-5-23(4,6-2)16-17-26-21(24)20(19-13-8-7-9-14-19)22(25)15-11-10-12-18(22)3;/h7-9,13-14,18,20,25H,5-6,10-12,15-17H2,1-4H3;1H/q+1;/p-1
InChIKeyWXSMDQDTNLFRFQ-UHFFFAOYSA-M
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
CID 21149401
benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide
CID 134828179
diethyl-methyl-[2-[(2R,3R)-3-methyl-2-phenylpentanoyl]oxyethyl]azanium
CID 38989053
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate chloride
CID 45114073
2-(dimethylamino)ethyl (2R)-2-(1-hydroxycyclopentyl)-2-phenylacetate;hydrochloride
CID 46224605
2-(2,2-diphenylacetyl)oxyethyl-triethylazanium bromide
CID 3028235
2-cyclohexyl-2-phenylacetate;diethyl-(2-hydroxyethyl)-methylazanium;hydroiodide
CID 23618028
2-(2,2-diphenylacetyl)oxy-N,N-diethylethanamine oxide
CID 134828224
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-methoxy-2-phenylacetamide
CID 115308431
ethyl (3S)-3-cyclohexyl-3-phenylpropanoate
CID 125468052
3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride
CID 134119198
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide?
The IUPAC name of diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide (CID 24833082) is diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide.
What is the SMILES notation for diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide?
The canonical SMILES for diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide is CC[N+](C)(CC)CCOC(=O)C(c1ccccc1)C1(O)CCCCC1C.[Br-].
What is the InChIKey of diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide?
The InChIKey is WXSMDQDTNLFRFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H36NO3.BrH/c1-5-23(4,6-2)16-17-26-21(24)20(19-13-8-7-9-14-19)22(25)15-11-10-12-18(22)3;/h7-9,13-14,18,20,25H,5-6,10-12,15-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide?
diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide has a molecular weight of 442.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide is sourced from PubChem (CID 24833082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).