diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide

C22H30INO3 — CID 167311681

IUPACdiethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide
SMILESCC[N+](C)(CC)C(C)COC(=O)C(O)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C22H30NO3.HI/c1-5-23(4,6-2)18(3)17-26-21(24)22(25,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,18,25H,5-6,17H2,1-4H3;1H/q+1;/p-1
InChIKeyDGFXLXNLFFWWGD-UHFFFAOYSA-M
MW483.39 g/mol
LogP0.34
Rot. Bonds8

About diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide

diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide (PubChem CID 167311681) has the molecular formula C22H30INO3 and a molecular weight of 483.39 g/mol. Its IUPAC name is diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide.

Molecular Properties

Compound Namediethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide
PubChem CID167311681
Molecular FormulaC22H30INO3
Molecular Weight483.39 g/mol
Exact Mass483.13
IUPAC Namediethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide
SMILESCC[N+](C)(CC)C(C)COC(=O)C(O)(c1ccccc1)c1ccccc1.[I-]
InChIInChI=1S/C22H30NO3.HI/c1-5-23(4,6-2)18(3)17-26-21(24)22(25,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,18,25H,5-6,17H2,1-4H3;1H/q+1;/p-1
InChIKeyDGFXLXNLFFWWGD-UHFFFAOYSA-M
XLogP0.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 2675463
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-hydroxy-2,2-diphenylacetate
CID 2673402
ethyl 2-hydroxy-2-phenyl-2-(1,3-thiazol-2-yl)acetate
CID 121000290
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium
CID 3026595
cyanomethyl 2-hydroxy-2,2-diphenylacetate
CID 2672911
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 27931453
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7277099
[2-(4-ethylphenyl)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191528
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533

Frequently Asked Questions

What is the IUPAC name of diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide?
The IUPAC name of diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide (CID 167311681) is diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide.
What is the SMILES notation for diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide?
The canonical SMILES for diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide is CC[N+](C)(CC)C(C)COC(=O)C(O)(c1ccccc1)c1ccccc1.[I-].
What is the InChIKey of diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide?
The InChIKey is DGFXLXNLFFWWGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30NO3.HI/c1-5-23(4,6-2)18(3)17-26-21(24)22(25,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,18,25H,5-6,17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide?
diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide has a molecular weight of 483.39 g/mol, XLogP of 0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[1-(2-hydroxy-2,2-diphenylacetyl)oxypropan-2-yl]-methylazanium iodide is sourced from PubChem (CID 167311681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).