(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium

C18H22NO2+ — CID 3026595

IUPAC(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22NO2/c1-19(2,3)14-17(20)18(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,21H,14H2,1-3H3/q+1
InChIKeyNPILTPCRUJCTNM-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.20
Rot. Bonds5

About (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium

(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium (PubChem CID 3026595) has the molecular formula C18H22NO2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium
PubChem CID3026595
Molecular FormulaC18H22NO2+
Molecular Weight284.38 g/mol
Exact Mass284.16
IUPAC Name(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium
SMILESC[N+](C)(C)CC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H22NO2/c1-19(2,3)14-17(20)18(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,21H,14H2,1-3H3/q+1
InChIKeyNPILTPCRUJCTNM-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 161419410
CID 161419410
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
tert-butyl-[2-(2-hydroxy-2,2-diphenylacetyl)oxyethyl]-dimethylazanium
CID 3096626
methyl 5-hydroxy-4-oxo-5,5-diphenylpentanoate
CID 11609089
diethyl-(4-hydroxy-3-oxo-4,4-diphenylbutyl)azanium
CID 2295241
2-(2,2-diphenylpropanoyloxy)ethyl-trimethylazanium
CID 21299458
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
1-hydroxy-1-phenyl-1-pyridin-2-ylpropan-2-one
CID 142148920
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
2,2-diphenylpentan-3-one
CID 70793023
2-hydroxy-1-oxo-2,2-diphenylethanesulfinic acid
CID 174816975
trimethyl(phenacyl)azanium chloride
CID 10443212

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium?
The IUPAC name of (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium (CID 3026595) is (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium.
What is the SMILES notation for (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium?
The canonical SMILES for (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium is C[N+](C)(C)CC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium?
The InChIKey is NPILTPCRUJCTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO2/c1-19(2,3)14-17(20)18(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,21H,14H2,1-3H3/q+1.
What are the key properties of (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium?
(3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium has a molecular weight of 284.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-oxo-3,3-diphenylpropyl)-trimethylazanium is sourced from PubChem (CID 3026595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).