(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide

C25H40BrNO3 — CID 3057540

IUPAC(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
SMILESCCCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(CCO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H40NO3.BrH/c1-3-4-5-6-10-16-26(2)21-13-14-22(26)19-23(18-21)29-25(28)24(15-17-27)20-11-8-7-9-12-20;/h7-9,11-12,21-24,27H,3-6,10,13-19H2,1-2H3;1H/q+1;/p-1
InChIKeyXIQNZJHDYPNSTM-UHFFFAOYSA-M
MW482.50 g/mol
LogP1.81
Rot. Bonds11

About (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide

(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide (PubChem CID 3057540) has the molecular formula C25H40BrNO3 and a molecular weight of 482.50 g/mol. Its IUPAC name is (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide.

Molecular Properties

Compound Name(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
PubChem CID3057540
Molecular FormulaC25H40BrNO3
Molecular Weight482.50 g/mol
Exact Mass481.22
IUPAC Name(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
SMILESCCCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(CCO)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H40NO3.BrH/c1-3-4-5-6-10-16-26(2)21-13-14-22(26)19-23(18-21)29-25(28)24(15-17-27)20-11-8-7-9-12-20;/h7-9,11-12,21-24,27H,3-6,10,13-19H2,1-2H3;1H/q+1;/p-1
InChIKeyXIQNZJHDYPNSTM-UHFFFAOYSA-M
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 51.81
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'}

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Related Compounds

(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
[(1R,5S)-8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide
CID 71301077
[8-methyl-8-[(4-pentylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847409
[(1S,5R)-8-[(4-butylphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847381
[(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
[(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
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552
[8-methyl-8-[(4-propan-2-ylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
CID 24847395
[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrochloride
CID 173095706
[(5S)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide;hydrate
CID 165412479

Frequently Asked Questions

What is the IUPAC name of (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide?
The IUPAC name of (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide (CID 3057540) is (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide.
What is the SMILES notation for (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide?
The canonical SMILES for (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide is CCCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(CCO)c1ccccc1)C2.[Br-].
What is the InChIKey of (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide?
The InChIKey is XIQNZJHDYPNSTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H40NO3.BrH/c1-3-4-5-6-10-16-26(2)21-13-14-22(26)19-23(18-21)29-25(28)24(15-17-27)20-11-8-7-9-12-20;/h7-9,11-12,21-24,27H,3-6,10,13-19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide?
(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide has a molecular weight of 482.50 g/mol, XLogP of 1.81, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide is sourced from PubChem (CID 3057540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).