[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium

C20H26NO2+ — CID 846537

IUPAC[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
SMILESC[C@@H](C[N+](C)(C)C)OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26NO2/c1-16(15-21(2,3)4)23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3/q+1/t16-/m0/s1
InChIKeyFMQQCVOCWNPYPL-INIZCTEOSA-N
MW312.43 g/mol
LogP3.46
Rot. Bonds6

About [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium

[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium (PubChem CID 846537) has the molecular formula C20H26NO2+ and a molecular weight of 312.43 g/mol. Its IUPAC name is [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
PubChem CID846537
Molecular FormulaC20H26NO2+
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
SMILESC[C@@H](C[N+](C)(C)C)OC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H26NO2/c1-16(15-21(2,3)4)23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3/q+1/t16-/m0/s1
InChIKeyFMQQCVOCWNPYPL-INIZCTEOSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium
CID 846538
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
3-(3-hydroxybutan-2-yloxy)butan-2-yl 2,2-diphenylacetate
CID 141498905
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
[(2S)-1-piperidin-1-ium-1-ylpropan-2-yl] 2,2-diphenylacetate
CID 6956995
2-methylprop-2-enyl 2,2-diphenylacetate
CID 135086240
1-(diethylamino)ethyl 2,2-diphenylacetate
CID 23615531
phenacyl 2,2-diphenylacetate
CID 597416
(2,2-diphenylacetyl)oxymethyl 2,2-diphenylacetate
CID 15332487
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium iodide
CID 44660686
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724
(2R)-2-(2,2-diphenylacetyl)oxypentanoic acid
CID 66664989

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium?
The IUPAC name of [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium (CID 846537) is [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium is C[C@@H](C[N+](C)(C)C)OC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium?
The InChIKey is FMQQCVOCWNPYPL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26NO2/c1-16(15-21(2,3)4)23-20(22)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3/q+1/t16-/m0/s1.
What are the key properties of [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium?
[(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium has a molecular weight of 312.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,2-diphenylacetyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 846537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).