2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide

C25H30BrNO3 — CID 23623389

IUPAC2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide
SMILESBr.C[N+](C)(C)C(CO)c1ccccc1.O=C([O-])C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C11H18NO.BrH/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-12(2,3)11(9-13)10-7-5-4-6-8-10;/h1-10,13H,(H,15,16);4-8,11,13H,9H2,1-3H3;1H/q;+1;/p-1
InChIKeyNHKSMVIYJFMKBY-UHFFFAOYSA-M
MW472.42 g/mol
LogP3.57
Rot. Bonds6

About 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide

2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide (PubChem CID 23623389) has the molecular formula C25H30BrNO3 and a molecular weight of 472.42 g/mol. Its IUPAC name is 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide.

Molecular Properties

Compound Name2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide
PubChem CID23623389
Molecular FormulaC25H30BrNO3
Molecular Weight472.42 g/mol
Exact Mass471.14
IUPAC Name2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide
SMILESBr.C[N+](C)(C)C(CO)c1ccccc1.O=C([O-])C(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C11H18NO.BrH/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-12(2,3)11(9-13)10-7-5-4-6-8-10;/h1-10,13H,(H,15,16);4-8,11,13H,9H2,1-3H3;1H/q;+1;/p-1
InChIKeyNHKSMVIYJFMKBY-UHFFFAOYSA-M
XLogP3.57
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.57
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

chloranium 2,2-diphenylacetate
CID 162326731
triethyl-(2-hydroxy-1-phenylethyl)azanium
CID 19964078
trimethyl-(5-methyl-4-oxo-1-phenylhex-5-enyl)azanium chloride
CID 161017338
2-(2-methoxyphenyl)-2-phenylacetate
CID 57353343
2-phenyl-2-(2,4,6-trimethylphenyl)acetate
CID 78425392
cesium 2-phenylpropanoate
CID 23721405
azanium 2-phenylpropanoate
CID 146635852
bis(N,N-dimethyl-2,2-diphenylacetamide);sulfane
CID 89402051
(2S)-2-[(2,2-diphenylacetyl)amino]propanoate
CID 6946270
N-(1-hydroxypropan-2-yl)-2,2-diphenylacetamide
CID 78856864
2-benzhydrylpent-2-en-1-ol
CID 154240876
1,1,5,5-tetraphenylpentane-2,4-dione
CID 22951899

Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide?
The IUPAC name of 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide (CID 23623389) is 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide.
What is the SMILES notation for 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide?
The canonical SMILES for 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide is Br.C[N+](C)(C)C(CO)c1ccccc1.O=C([O-])C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide?
The InChIKey is NHKSMVIYJFMKBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O2.C11H18NO.BrH/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-12(2,3)11(9-13)10-7-5-4-6-8-10;/h1-10,13H,(H,15,16);4-8,11,13H,9H2,1-3H3;1H/q;+1;/p-1.
What are the key properties of 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide?
2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide has a molecular weight of 472.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide is sourced from PubChem (CID 23623389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).