2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide

C26H39BrNO4- — CID 21120041

IUPAC2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide
SMILESCCCCCCCC[N+](C)(C)CCO.O=C([O-])C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C14H12O3.C12H28NO.BrH/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-5-6-7-8-9-10-13(2,3)11-12-14;/h1-10,17H,(H,15,16);14H,4-12H2,1-3H3;1H/q;+1;/p-2
InChIKeyLNYIEFKGWYJLDZ-UHFFFAOYSA-L
MW509.51 g/mol
LogP0.09
Rot. Bonds12

About 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide

2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide (PubChem CID 21120041) has the molecular formula C26H39BrNO4- and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide.

Molecular Properties

Compound Name2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide
PubChem CID21120041
Molecular FormulaC26H39BrNO4-
Molecular Weight509.51 g/mol
Exact Mass508.21
IUPAC Name2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide
SMILESCCCCCCCC[N+](C)(C)CCO.O=C([O-])C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C14H12O3.C12H28NO.BrH/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-5-6-7-8-9-10-13(2,3)11-12-14;/h1-10,17H,(H,15,16);14H,4-12H2,1-3H3;1H/q;+1;/p-2
InChIKeyLNYIEFKGWYJLDZ-UHFFFAOYSA-L
XLogP0.09
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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2-hydroxyethyl-dimethyl-octadecylazanium;nitrous acid
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dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
dimethyl-octyl-(11-oxo-11-phenoxyundecyl)azanium chloride
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide?
The IUPAC name of 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide (CID 21120041) is 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide.
What is the SMILES notation for 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide?
The canonical SMILES for 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide is CCCCCCCC[N+](C)(C)CCO.O=C([O-])C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide?
The InChIKey is LNYIEFKGWYJLDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H12O3.C12H28NO.BrH/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-4-5-6-7-8-9-10-13(2,3)11-12-14;/h1-10,17H,(H,15,16);14H,4-12H2,1-3H3;1H/q;+1;/p-2.
What are the key properties of 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide?
2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide has a molecular weight of 509.51 g/mol, XLogP of 0.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide is sourced from PubChem (CID 21120041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).