2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide

C22H30INO4 — CID 21126788

IUPAC2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
SMILESC[N+]1(CCO)CCCCC1.I.O=C([O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C8H18NO.HI/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(7-8-10)5-3-2-4-6-9;/h1-10,17H,(H,15,16);10H,2-8H2,1H3;1H/q;+1;/p-1
InChIKeyBPHADGUDXHKMQY-UHFFFAOYSA-M
MW499.39 g/mol
LogP1.90
Rot. Bonds5

About 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide

2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide (PubChem CID 21126788) has the molecular formula C22H30INO4 and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide.

Molecular Properties

Compound Name2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
PubChem CID21126788
Molecular FormulaC22H30INO4
Molecular Weight499.39 g/mol
Exact Mass499.12
IUPAC Name2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide
SMILESC[N+]1(CCO)CCCCC1.I.O=C([O-])C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O3.C8H18NO.HI/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(7-8-10)5-3-2-4-6-9;/h1-10,17H,(H,15,16);10H,2-8H2,1H3;1H/q;+1;/p-1
InChIKeyBPHADGUDXHKMQY-UHFFFAOYSA-M
XLogP1.90
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-hydroxy-2,2-diphenylacetate;hydrochloride
CID 21418239
1,1-dimethylpiperidin-1-ium-3-ol;2-hydroxy-2,2-diphenylacetate
CID 23615823
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol
CID 3031616
1-cyclohexyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1-phenylpropan-1-ol
CID 22514
N,N-dimethyl-4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide
CID 3030672
2-(1-methylpyrrolidin-1-ium-1-yl)ethanol iodide
CID 10539047
2-hydroxy-2,2-diphenylacetate;2-hydroxyethyl-dimethyl-octylazanium;bromide
CID 21120041
2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
CID 4841
(2S)-2-hydroxy-2-phenylpropanoate
CID 6932633
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;bromide
CID 21152865
N-(2-heptoxyphenyl)carbamate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydrobromide
CID 21152866

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide?
The IUPAC name of 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide (CID 21126788) is 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide.
What is the SMILES notation for 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide?
The canonical SMILES for 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide is C[N+]1(CCO)CCCCC1.I.O=C([O-])C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide?
The InChIKey is BPHADGUDXHKMQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O3.C8H18NO.HI/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-9(7-8-10)5-3-2-4-6-9;/h1-10,17H,(H,15,16);10H,2-8H2,1H3;1H/q;+1;/p-1.
What are the key properties of 2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide?
2-hydroxy-2,2-diphenylacetate;2-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 1.90, 5 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-(1-methylpiperidin-1-ium-1-yl)ethanol;hydroiodide is sourced from PubChem (CID 21126788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).