2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one

C15H21N2O+ — CID 20578748

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)[N+]12CCN(CC1)CC2
InChIInChI=1S/C15H21N2O/c1-13(15(18)14-5-3-2-4-6-14)17-10-7-16(8-11-17)9-12-17/h2-6,13H,7-12H2,1H3/q+1
InChIKeyDVLAMNSWGNKMFO-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.40
Rot. Bonds3

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one (PubChem CID 20578748) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one
PubChem CID20578748
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)[N+]12CCN(CC1)CC2
InChIInChI=1S/C15H21N2O/c1-13(15(18)14-5-3-2-4-6-14)17-10-7-16(8-11-17)9-12-17/h2-6,13H,7-12H2,1H3/q+1
InChIKeyDVLAMNSWGNKMFO-UHFFFAOYSA-N
XLogP1.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.40
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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-naphthalen-1-yl-1-phenylbutane-1,4-dione bromide
CID 87751316
(2S)-2-methyl-3-[4-[(2R)-2-methyl-3-oxo-3-phenylpropyl]piperazin-1-yl]-1-phenylpropan-1-one
CID 92774232
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
3-methyl-1-phenyl-2-pyrrolidin-1-ylbutan-1-one
CID 69248199
1-phenyl-2-thiomorpholin-4-ylpropan-1-one
CID 60863276
1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103498907
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
2-bromo-1-phenylpropan-1-one;ethane
CID 91095802
1-(1-phenylethenyl)-4-aza-1-azoniabicyclo[2.2.2]octane
CID 134964095
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
CID 65282863
(2R,3S)-2-methyl-1,3-diphenyl-3-pyrrolidin-1-ylpropan-1-one
CID 10637492

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one (CID 20578748) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)[N+]12CCN(CC1)CC2.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one?
The InChIKey is DVLAMNSWGNKMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O/c1-13(15(18)14-5-3-2-4-6-14)17-10-7-16(8-11-17)9-12-17/h2-6,13H,7-12H2,1H3/q+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one has a molecular weight of 245.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 20578748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).