(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate

C24H24F2NO3+ — CID 10217673

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C1(C(F)F)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C24H24F2NO3/c1-27(2)15-11-12-16(27)14-17(13-15)29-23(28)24(22(25)26)18-7-3-5-9-20(18)30-21-10-6-4-8-19(21)24/h3-12,15-17,22H,13-14H2,1-2H3/q+1
InChIKeyZAUFGJGVOHPQRI-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.43
Rot. Bonds3

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate (PubChem CID 10217673) has the molecular formula C24H24F2NO3+ and a molecular weight of 412.46 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate
PubChem CID10217673
Molecular FormulaC24H24F2NO3+
Molecular Weight412.46 g/mol
Exact Mass412.17
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate
SMILESC[N+]1(C)C2C=CC1CC(OC(=O)C1(C(F)F)c3ccccc3Oc3ccccc31)C2
InChIInChI=1S/C24H24F2NO3/c1-27(2)15-11-12-16(27)14-17(13-15)29-23(28)24(22(25)26)18-7-3-5-9-20(18)30-21-10-6-4-8-19(21)24/h3-12,15-17,22H,13-14H2,1-2H3/q+1
InChIKeyZAUFGJGVOHPQRI-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
CID 10310821
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 59107042
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11396585
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
CID 59753967
[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
CID 142997988
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 175678801
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
CID 59113549
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide
CID 159367051
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 1-phenylcyclopentane-1-carboxylate
CID 762162

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate (CID 10217673) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate is C[N+]1(C)C2C=CC1CC(OC(=O)C1(C(F)F)c3ccccc3Oc3ccccc31)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate?
The InChIKey is ZAUFGJGVOHPQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2NO3/c1-27(2)15-11-12-16(27)14-17(13-15)29-23(28)24(22(25)26)18-7-3-5-9-20(18)30-21-10-6-4-8-19(21)24/h3-12,15-17,22H,13-14H2,1-2H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate is sourced from PubChem (CID 10217673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).