benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide

C27H38BrNO3 — CID 134828179

IUPACbenzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide
SMILESCC[N+](CC)(CCOC(=O)C(c1ccccc1)C1(O)CCCCC1)Cc1ccccc1.[Br-]
InChIInChI=1S/C27H38NO3.BrH/c1-3-28(4-2,22-23-14-8-5-9-15-23)20-21-31-26(29)25(24-16-10-6-11-17-24)27(30)18-12-7-13-19-27;/h5-6,8-11,14-17,25,30H,3-4,7,12-13,18-22H2,1-2H3;1H/q+1;/p-1
InChIKeyLRNRVHFQCYHIGB-UHFFFAOYSA-M
MW504.51 g/mol
LogP2.07
Rot. Bonds10

About benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide

benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide (PubChem CID 134828179) has the molecular formula C27H38BrNO3 and a molecular weight of 504.51 g/mol. Its IUPAC name is benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide.

Molecular Properties

Compound Namebenzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide
PubChem CID134828179
Molecular FormulaC27H38BrNO3
Molecular Weight504.51 g/mol
Exact Mass503.20
IUPAC Namebenzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide
SMILESCC[N+](CC)(CCOC(=O)C(c1ccccc1)C1(O)CCCCC1)Cc1ccccc1.[Br-]
InChIInChI=1S/C27H38NO3.BrH/c1-3-28(4-2,22-23-14-8-5-9-15-23)20-21-31-26(29)25(24-16-10-6-11-17-24)27(30)18-12-7-13-19-27;/h5-6,8-11,14-17,25,30H,3-4,7,12-13,18-22H2,1-2H3;1H/q+1;/p-1
InChIKeyLRNRVHFQCYHIGB-UHFFFAOYSA-M
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 52.07
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-(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
diethyl-[2-[2-(1-hydroxy-2-methylcyclohexyl)-2-phenylacetyl]oxyethyl]-methylazanium bromide
CID 24833082
3-(4-methylpiperazin-1-yl)propyl 2-(1-hydroxycyclopentyl)-2-phenylacetate;dihydrochloride
CID 134119198
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]acetic acid
CID 68855874
2-(1-hydroxycyclohexyl)-N-methyl-2-phenylacetamide
CID 70447762
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
2-(2-cyclohexyl-2-phenylacetyl)oxyethyl-diethyl-methylazanium bromide
CID 21149401
1-[(R)-amino(phenyl)methyl]cycloheptan-1-ol
CID 22084843

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide?
The IUPAC name of benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide (CID 134828179) is benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide.
What is the SMILES notation for benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide?
The canonical SMILES for benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide is CC[N+](CC)(CCOC(=O)C(c1ccccc1)C1(O)CCCCC1)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide?
The InChIKey is LRNRVHFQCYHIGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H38NO3.BrH/c1-3-28(4-2,22-23-14-8-5-9-15-23)20-21-31-26(29)25(24-16-10-6-11-17-24)27(30)18-12-7-13-19-27;/h5-6,8-11,14-17,25,30H,3-4,7,12-13,18-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide?
benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide has a molecular weight of 504.51 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide is sourced from PubChem (CID 134828179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).