[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide

C23H28BrNO2 — CID 50909186

IUPAC[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide
SMILESCc1ccc(C[N+]2(C)[C@@H]3CC[C@@H]2CC(OC(=O)c2ccccc2)C3)cc1.[Br-]
InChIInChI=1S/C23H28NO2.BrH/c1-17-8-10-18(11-9-17)16-24(2)20-12-13-21(24)15-22(14-20)26-23(25)19-6-4-3-5-7-19;/h3-11,20-22H,12-16H2,1-2H3;1H/q+1;/p-1/t20-,21-,22?,24?;/m1./s1
InChIKeyPYWOSTLJEWWZDK-YVMDEPTQSA-M
MW430.39 g/mol
LogP1.50
Rot. Bonds4

About [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide

[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide (PubChem CID 50909186) has the molecular formula C23H28BrNO2 and a molecular weight of 430.39 g/mol. Its IUPAC name is [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide.

Molecular Properties

Compound Name[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide
PubChem CID50909186
Molecular FormulaC23H28BrNO2
Molecular Weight430.39 g/mol
Exact Mass429.13
IUPAC Name[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide
SMILESCc1ccc(C[N+]2(C)[C@@H]3CC[C@@H]2CC(OC(=O)c2ccccc2)C3)cc1.[Br-]
InChIInChI=1S/C23H28NO2.BrH/c1-17-8-10-18(11-9-17)16-24(2)20-12-13-21(24)15-22(14-20)26-23(25)19-6-4-3-5-7-19;/h3-11,20-22H,12-16H2,1-2H3;1H/q+1;/p-1/t20-,21-,22?,24?;/m1./s1
InChIKeyPYWOSTLJEWWZDK-YVMDEPTQSA-M
XLogP1.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide with MolForge

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Related Compounds

[8-[[4-[4-[[3-(3-hydroxy-2-phenylpropanoyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]phenyl]methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 155926067
[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
[1-[(4-methylphenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919781
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
CID 71301077
[(1S,5R)-8-[(4-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847381
[8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847409
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 2-cyclohexyl-2-phenylacetate bromide
CID 71301075
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-oxo-2-phenylacetate
CID 3049458
bis[8-[(3,4-diacetyloxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] cyclobutane-1,2-dicarboxylate
CID 57120003
(4-methoxycyclohexyl) benzoate
CID 101493670
[(2S,4R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] benzoate
CID 126652663

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide?
The IUPAC name of [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide (CID 50909186) is [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide.
What is the SMILES notation for [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide?
The canonical SMILES for [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide is Cc1ccc(C[N+]2(C)[C@@H]3CC[C@@H]2CC(OC(=O)c2ccccc2)C3)cc1.[Br-].
What is the InChIKey of [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide?
The InChIKey is PYWOSTLJEWWZDK-YVMDEPTQSA-M. The full InChI is InChI=1S/C23H28NO2.BrH/c1-17-8-10-18(11-9-17)16-24(2)20-12-13-21(24)15-22(14-20)26-23(25)19-6-4-3-5-7-19;/h3-11,20-22H,12-16H2,1-2H3;1H/q+1;/p-1/t20-,21-,22?,24?;/m1./s1.
What are the key properties of [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide?
[(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide has a molecular weight of 430.39 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-8-methyl-8-[(4-methylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] benzoate bromide is sourced from PubChem (CID 50909186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).