(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

C25H40NO3+ — CID 22106

IUPAC(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCCCCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1
InChIKeyXQIDVDQPJDMFHO-UHFFFAOYSA-N
MW402.60 g/mol
LogP4.81
Rot. Bonds11

About (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate

(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (PubChem CID 22106) has the molecular formula C25H40NO3+ and a molecular weight of 402.60 g/mol. Its IUPAC name is (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
PubChem CID22106
Molecular FormulaC25H40NO3+
Molecular Weight402.60 g/mol
Exact Mass402.30
IUPAC Name(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
SMILESCCCCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIInChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1
InChIKeyXQIDVDQPJDMFHO-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate 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

(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
CID 3057540
[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] 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
[(1S,2R,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 51026545
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 44655424
[(1R,2R,4S,5S)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
CID 6852391
[(1S,5R,6S,7S)-8-butyl-6,7-dihydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate bromide
CID 169434217
[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
[(1R,3S,5S,6R,8S)-8-ethyl-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 124770882
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The IUPAC name of (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate (CID 22106) is (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is CCCCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.
What is the InChIKey of (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
The InChIKey is XQIDVDQPJDMFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40NO3/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3/q+1.
What are the key properties of (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate?
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate has a molecular weight of 402.60 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 22106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).