[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide

C25H30BrNO2 — CID 160712901

IUPAC[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
SMILESCC(C(=O)OC1CC2C3C[C@@H]3C(C1)[N+]2(C)C)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H30NO2.BrH/c1-25(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24(27)28-19-14-22-20-16-21(20)23(15-19)26(22,2)3;/h4-13,19-23H,14-16H2,1-3H3;1H/q+1;/p-1/t19?,20-,21?,22?,23?;/m0./s1
InChIKeyBFEKMWLAQOKMMF-KBBBTHTESA-M
MW456.42 g/mol
LogP1.17
Rot. Bonds4

About [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide

[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide (PubChem CID 160712901) has the molecular formula C25H30BrNO2 and a molecular weight of 456.42 g/mol. Its IUPAC name is [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide.

Molecular Properties

Compound Name[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
PubChem CID160712901
Molecular FormulaC25H30BrNO2
Molecular Weight456.42 g/mol
Exact Mass455.15
IUPAC Name[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
SMILESCC(C(=O)OC1CC2C3C[C@@H]3C(C1)[N+]2(C)C)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H30NO2.BrH/c1-25(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24(27)28-19-14-22-20-16-21(20)23(15-19)26(22,2)3;/h4-13,19-23H,14-16H2,1-3H3;1H/q+1;/p-1/t19?,20-,21?,22?,23?;/m0./s1
InChIKeyBFEKMWLAQOKMMF-KBBBTHTESA-M
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide with MolForge

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Related Compounds

[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 59113548
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 10152252
(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
CID 163983067
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate bromide
CID 159367051
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylfluorene-9-carboxylate
CID 59113549
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
(1-methanimidoylpiperidin-4-yl) 2,2-diphenylpropanoate
CID 15069076

Frequently Asked Questions

What is the IUPAC name of [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
The IUPAC name of [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide (CID 160712901) is [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide.
What is the SMILES notation for [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
The canonical SMILES for [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide is CC(C(=O)OC1CC2C3C[C@@H]3C(C1)[N+]2(C)C)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
The InChIKey is BFEKMWLAQOKMMF-KBBBTHTESA-M. The full InChI is InChI=1S/C25H30NO2.BrH/c1-25(17-10-6-4-7-11-17,18-12-8-5-9-13-18)24(27)28-19-14-22-20-16-21(20)23(15-19)26(22,2)3;/h4-13,19-23H,14-16H2,1-3H3;1H/q+1;/p-1/t19?,20-,21?,22?,23?;/m0./s1.
What are the key properties of [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide has a molecular weight of 456.42 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide is sourced from PubChem (CID 160712901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).