(1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide

C10H18INO — CID 56972855

IUPAC(1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide
SMILESC[N+]1(C)C[C@@H]2CC(=O)C[C@@H](C2)C1.[I-]
InChIInChI=1S/C10H18NO.HI/c1-11(2)6-8-3-9(7-11)5-10(12)4-8;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1/t8-,9+;
InChIKeyBLBRODNAIUSWGZ-UFIFRZAQSA-M
MW295.16 g/mol
LogP-1.93
Rot. Bonds

About (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide

(1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide (PubChem CID 56972855) has the molecular formula C10H18INO and a molecular weight of 295.16 g/mol. Its IUPAC name is (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide.

Molecular Properties

Compound Name(1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide
PubChem CID56972855
Molecular FormulaC10H18INO
Molecular Weight295.16 g/mol
Exact Mass295.04
IUPAC Name(1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide
SMILESC[N+]1(C)C[C@@H]2CC(=O)C[C@@H](C2)C1.[I-]
InChIInChI=1S/C10H18NO.HI/c1-11(2)6-8-3-9(7-11)5-10(12)4-8;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1/t8-,9+;
InChIKeyBLBRODNAIUSWGZ-UFIFRZAQSA-M
XLogP-1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one
CID 53429583
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
3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-9-one iodide
CID 77068346
(1S,5R)-7-(hydroxymethyl)bicyclo[3.3.1]nonan-3-one
CID 12561268
cis-(3S,5R)-3,5-dihydroxycyclohexan-1-one
CID 124561770
(3R,5S)-1,1,3,5-tetramethylpiperidin-1-ium iodide
CID 109374157
CID 58837322
CID 58837322
(3R)-3-methyl-2-oxabicyclo[3.3.1]nonan-7-one
CID 102191019
CID 10403599
CID 10403599
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide?
The IUPAC name of (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide (CID 56972855) is (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide.
What is the SMILES notation for (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide?
The canonical SMILES for (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide is C[N+]1(C)C[C@@H]2CC(=O)C[C@@H](C2)C1.[I-].
What is the InChIKey of (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide?
The InChIKey is BLBRODNAIUSWGZ-UFIFRZAQSA-M. The full InChI is InChI=1S/C10H18NO.HI/c1-11(2)6-8-3-9(7-11)5-10(12)4-8;/h8-9H,3-7H2,1-2H3;1H/q+1;/p-1/t8-,9+;.
What are the key properties of (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide?
(1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide has a molecular weight of 295.16 g/mol, XLogP of -1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,3-dimethyl-3-azoniabicyclo[3.3.1]nonan-7-one iodide is sourced from PubChem (CID 56972855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).