4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione

C18H32NO2+ — CID 158103962

IUPAC4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione
SMILESCC(C)[N+]1(C)C2CCC1CC(CC(=O)C(=O)C(C)(C)C)C2
InChIInChI=1S/C18H32NO2/c1-12(2)19(6)14-7-8-15(19)10-13(9-14)11-16(20)17(21)18(3,4)5/h12-15H,7-11H2,1-6H3/q+1
InChIKeyBLXJGZUXQZUFNB-UHFFFAOYSA-N
MW294.46 g/mol
LogP3.36
Rot. Bonds4

About 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione

4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione (PubChem CID 158103962) has the molecular formula C18H32NO2+ and a molecular weight of 294.46 g/mol. Its IUPAC name is 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione
PubChem CID158103962
Molecular FormulaC18H32NO2+
Molecular Weight294.46 g/mol
Exact Mass294.24
IUPAC Name4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione
SMILESCC(C)[N+]1(C)C2CCC1CC(CC(=O)C(=O)C(C)(C)C)C2
InChIInChI=1S/C18H32NO2/c1-12(2)19(6)14-7-8-15(19)10-13(9-14)11-16(20)17(21)18(3,4)5/h12-15H,7-11H2,1-6H3/q+1
InChIKeyBLXJGZUXQZUFNB-UHFFFAOYSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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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
1-(8-Methyl-8-azabicyclo[3.2.1]octan-2-yl)ethanone
CID 18995706
2beta-Propanoyl tropane
CID 129712120
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
(1S,5R)-8-methyl-2-pentyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234244
(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 102234246
2-Acetyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 4737330

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione?
The IUPAC name of 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione (CID 158103962) is 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione.
What is the SMILES notation for 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione?
The canonical SMILES for 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione is CC(C)[N+]1(C)C2CCC1CC(CC(=O)C(=O)C(C)(C)C)C2.
What is the InChIKey of 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione?
The InChIKey is BLXJGZUXQZUFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32NO2/c1-12(2)19(6)14-7-8-15(19)10-13(9-14)11-16(20)17(21)18(3,4)5/h12-15H,7-11H2,1-6H3/q+1.
What are the key properties of 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione?
4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione has a molecular weight of 294.46 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)pentane-2,3-dione is sourced from PubChem (CID 158103962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).