3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one

C17H32NO+ — CID 158103961

IUPAC3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one
SMILESCC(C)[N+]1(C)C2CCC1CC(CC(=O)C(C)(C)C)C2
InChIInChI=1S/C17H32NO/c1-12(2)18(6)14-7-8-15(18)10-13(9-14)11-16(19)17(3,4)5/h12-15H,7-11H2,1-6H3/q+1
InChIKeyTXJKIYUYYGQMBF-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.79
Rot. Bonds3

About 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one

3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one (PubChem CID 158103961) has the molecular formula C17H32NO+ and a molecular weight of 266.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one
PubChem CID158103961
Molecular FormulaC17H32NO+
Molecular Weight266.45 g/mol
Exact Mass266.25
IUPAC Name3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one
SMILESCC(C)[N+]1(C)C2CCC1CC(CC(=O)C(C)(C)C)C2
InChIInChI=1S/C17H32NO/c1-12(2)18(6)14-7-8-15(18)10-13(9-14)11-16(19)17(3,4)5/h12-15H,7-11H2,1-6H3/q+1
InChIKeyTXJKIYUYYGQMBF-UHFFFAOYSA-N
XLogP3.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one with MolForge

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Related Compounds

1-(3-Cyclohexyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458599
1-(3-Ethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458623
2,8-Dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 54521676
(1R,2R,5S)-8-(3-fluoropropyl)-2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 67209139
1-(8-Methyl-8-azabicyclo[3.2.1]octan-2-yl)ethanone
CID 18995706
2beta-Propanoyl tropane
CID 129712120
6-Fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)hexan-1-one
CID 171938014
5-Fluoro-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pentan-1-one
CID 171938694
Tropane, 2-acetyl-2,3-methylene-
CID 585836
1-[(1R,2S,3S,5S)-3-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10242199
(1S,5R)-2,8-dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234240
(1S,5R)-8-methyl-2-propan-2-yl-8-azabicyclo[3.2.1]octan-3-one
CID 102234242

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one (CID 158103961) is 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one is CC(C)[N+]1(C)C2CCC1CC(CC(=O)C(C)(C)C)C2.
What is the InChIKey of 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one?
The InChIKey is TXJKIYUYYGQMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32NO/c1-12(2)18(6)14-7-8-15(18)10-13(9-14)11-16(19)17(3,4)5/h12-15H,7-11H2,1-6H3/q+1.
What are the key properties of 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one?
3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one has a molecular weight of 266.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one is sourced from PubChem (CID 158103961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).