(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide

C22H26BrNO3 — CID 19004

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
InChIKeyGKEGFOKQMZHVOW-UHFFFAOYSA-M
MW432.36 g/mol
LogP-0.29
Rot. Bonds4

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 19004) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID19004
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1
InChIKeyGKEGFOKQMZHVOW-UHFFFAOYSA-M
XLogP-0.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 5-0.29
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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Frequently Asked Questions

What is the IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide (CID 19004) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is GKEGFOKQMZHVOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO3.BrH/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 432.36 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 19004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).