3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one

C10H18NO+ — CID 53429583

IUPAC3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one
SMILESC[N+]1(C)CC2CC(=O)CC(C2)C1
InChIInChI=1S/C10H18NO/c1-11(2)6-8-3-9(7-11)5-10(12)4-8/h8-9H,3-7H2,1-2H3/q+1
InChIKeySMPREGRCQGRGDD-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.06
Rot. Bonds

About 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one

3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one (PubChem CID 53429583) has the molecular formula C10H18NO+ and a molecular weight of 168.26 g/mol. Its IUPAC name is 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one
PubChem CID53429583
Molecular FormulaC10H18NO+
Molecular Weight168.26 g/mol
Exact Mass168.14
IUPAC Name3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one
SMILESC[N+]1(C)CC2CC(=O)CC(C2)C1
InChIInChI=1S/C10H18NO/c1-11(2)6-8-3-9(7-11)5-10(12)4-8/h8-9H,3-7H2,1-2H3/q+1
InChIKeySMPREGRCQGRGDD-UHFFFAOYSA-N
XLogP1.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.06
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)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide
CID 56972855
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
7-propan-2-ylidenebicyclo[3.3.1]nonan-3-one
CID 130038338
(1R,5R)-6-azabicyclo[3.2.1]octan-3-one
CID 98053673
(1S,5R)-7-(hydroxymethyl)bicyclo[3.3.1]nonan-3-one
CID 12561268
cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
CID 124561770
CID 58837322
CID 58837322
(3R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one
CID 102191019
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
6-methylbicyclo[3.1.0]hexan-3-one
CID 69065203
(1R,5R,6R,7S)-6,7-dimethoxy-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-one
CID 98513325
3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide
CID 77068346

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one (CID 53429583) is 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one is C[N+]1(C)CC2CC(=O)CC(C2)C1.
What is the InChIKey of 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one?
The InChIKey is SMPREGRCQGRGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO/c1-11(2)6-8-3-9(7-11)5-10(12)4-8/h8-9H,3-7H2,1-2H3/q+1.
What are the key properties of 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one?
3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one has a molecular weight of 168.26 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 53429583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).