8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one

C16H22NO+ — CID 87973976

IUPAC8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one
SMILESC[N+]1(CCc2ccccc2)C2CCC1CC(=O)C2
InChIInChI=1S/C16H22NO/c1-17(10-9-13-5-3-2-4-6-13)14-7-8-15(17)12-16(18)11-14/h2-6,14-15H,7-12H2,1H3/q+1
InChIKeyFVZIPSQSHGZIIF-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.57
Rot. Bonds3

About 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one

8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one (PubChem CID 87973976) has the molecular formula C16H22NO+ and a molecular weight of 244.36 g/mol. Its IUPAC name is 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one
PubChem CID87973976
Molecular FormulaC16H22NO+
Molecular Weight244.36 g/mol
Exact Mass244.17
IUPAC Name8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one
SMILESC[N+]1(CCc2ccccc2)C2CCC1CC(=O)C2
InChIInChI=1S/C16H22NO/c1-17(10-9-13-5-3-2-4-6-13)14-7-8-15(17)12-16(18)11-14/h2-6,14-15H,7-12H2,1H3/q+1
InChIKeyFVZIPSQSHGZIIF-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-8-methyl-8-[9-[(1R,5S)-8-methyl-3-oxo-8-azoniabicyclo[3.2.1]octan-8-yl]nonyl]-8-azoniabicyclo[3.2.1]octan-3-one
CID 100917118
(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one
CID 11777243
(1R,5R)-8-benzyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-ol
CID 98140534
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
4-(2-phenylethyl)cyclohexan-1-one
CID 18980498
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
3-benzyl-9-[7-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)heptyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
CID 28709
(1S,5R)-6-(5-phenylpent-1-enyl)bicyclo[3.1.0]hexan-3-one
CID 54289120
benzene;2-phenylethylbenzene
CID 18982764
(4R)-4-ethyl-1-(2-phenylethyl)azetidin-2-one
CID 135071116
4-(4-phenylbutyl)cyclohexan-1-one
CID 147953036
2-(3-phenylpropyl)cyclopentane-1,3-dione
CID 25171357

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one (CID 87973976) is 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one is C[N+]1(CCc2ccccc2)C2CCC1CC(=O)C2.
What is the InChIKey of 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one?
The InChIKey is FVZIPSQSHGZIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO/c1-17(10-9-13-5-3-2-4-6-13)14-7-8-15(17)12-16(18)11-14/h2-6,14-15H,7-12H2,1H3/q+1.
What are the key properties of 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one?
8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one has a molecular weight of 244.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 87973976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).