(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide

C22H28BrNO3 — CID 657306

IUPAC(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESCC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1
InChIKeyXEDCWWFPZMHXCM-UHFFFAOYSA-M
MW434.37 g/mol
LogP0.10
Rot. Bonds5

About (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide

(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 657306) has the molecular formula C22H28BrNO3 and a molecular weight of 434.37 g/mol. Its IUPAC name is (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID657306
Molecular FormulaC22H28BrNO3
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESCC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1
InChIKeyXEDCWWFPZMHXCM-UHFFFAOYSA-M
XLogP0.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 50.10
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
Mepenzolate
CID 4057
Propiverine
CID 4942
Oxyphenonium Bromide
CID 5748
Clidinium Bromide
CID 19004
Trospium
CID 5284632
Oxyphenonium
CID 5749

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (CID 657306) is (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-].
What is the InChIKey of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is XEDCWWFPZMHXCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 434.37 g/mol, XLogP of 0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 657306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).