diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide

C21H28BrNO3 — CID 18493

IUPACdiethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H28NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyDKMVJQCQTCLYIF-UHFFFAOYSA-M
MW422.36 g/mol
LogP-0.04
Rot. Bonds8

About diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide

diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide (PubChem CID 18493) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide.

Molecular Properties

Compound Namediethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide
PubChem CID18493
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Namediethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H28NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
InChIKeyDKMVJQCQTCLYIF-UHFFFAOYSA-M
XLogP-0.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 5-0.04
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

Glycopyrrolate
CID 11693
Oxybutynin Hydrochloride
CID 91505
Benactyzine
CID 9330
3-Quinuclidinyl benzilate
CID 23056
Glycopyrronium
CID 3494
Oxybutynin
CID 4634
Adiphenine
CID 2031
Mepenzolate
CID 4057
Oxyphenonium Bromide
CID 5748
Clidinium Bromide
CID 19004
Oxyphenonium
CID 5749
Clidinium
CID 2784

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide?
The IUPAC name of diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide (CID 18493) is diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide.
What is the SMILES notation for diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide?
The canonical SMILES for diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide is CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide?
The InChIKey is DKMVJQCQTCLYIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,24H,4-5,16-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide?
diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide has a molecular weight of 422.36 g/mol, XLogP of -0.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-methylazanium bromide is sourced from PubChem (CID 18493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).