[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide

C25H28BrNO3 — CID 10174035

IUPAC[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
SMILESCC1(C(=O)OC2C[C@@H]3[C@@H]4C[C@@H]4[C@H](C2)[N+]3(C)C)c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C25H28NO3.BrH/c1-25(18-8-4-6-10-22(18)29-23-11-7-5-9-19(23)25)24(27)28-15-12-20-16-14-17(16)21(13-15)26(20,2)3;/h4-11,15-17,20-21H,12-14H2,1-3H3;1H/q+1;/p-1/t15?,16-,17+,20-,21+;
InChIKeyWZQYJUIEECJMGU-KZWDMKAESA-M
MW470.41 g/mol
LogP1.27
Rot. Bonds2

About [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide

[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide (PubChem CID 10174035) has the molecular formula C25H28BrNO3 and a molecular weight of 470.41 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
PubChem CID10174035
Molecular FormulaC25H28BrNO3
Molecular Weight470.41 g/mol
Exact Mass469.13
IUPAC Name[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
SMILESCC1(C(=O)OC2C[C@@H]3[C@@H]4C[C@@H]4[C@H](C2)[N+]3(C)C)c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C25H28NO3.BrH/c1-25(18-8-4-6-10-22(18)29-23-11-7-5-9-19(23)25)24(27)28-15-12-20-16-14-17(16)21(13-15)26(20,2)3;/h4-11,15-17,20-21H,12-14H2,1-3H3;1H/q+1;/p-1/t15?,16-,17+,20-,21+;
InChIKeyWZQYJUIEECJMGU-KZWDMKAESA-M
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide
CID 159367051
[(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-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
CID 59753967
[(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
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate
CID 10217673
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl] 9-methylxanthene-9-carboxylate
CID 67469408
[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
CID 142997988
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
(1-methylimidazol-1-ium-1-yl)methyl 9-methylxanthene-9-carboxylate chloride
CID 10666886

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide?
The IUPAC name of [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide (CID 10174035) is [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide.
What is the SMILES notation for [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide?
The canonical SMILES for [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide is CC1(C(=O)OC2C[C@@H]3[C@@H]4C[C@@H]4[C@H](C2)[N+]3(C)C)c2ccccc2Oc2ccccc21.[Br-].
What is the InChIKey of [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide?
The InChIKey is WZQYJUIEECJMGU-KZWDMKAESA-M. The full InChI is InChI=1S/C25H28NO3.BrH/c1-25(18-8-4-6-10-22(18)29-23-11-7-5-9-19(23)25)24(27)28-15-12-20-16-14-17(16)21(13-15)26(20,2)3;/h4-11,15-17,20-21H,12-14H2,1-3H3;1H/q+1;/p-1/t15?,16-,17+,20-,21+;.
What are the key properties of [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide?
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide has a molecular weight of 470.41 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide is sourced from PubChem (CID 10174035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).