1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide

C14H20BrNO — CID 17387179

IUPAC1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESOC1C[N+]2(Cc3ccccc3)CCC1CC2.[Br-]
InChIInChI=1S/C14H20NO.BrH/c16-14-11-15(8-6-13(14)7-9-15)10-12-4-2-1-3-5-12;/h1-5,13-14,16H,6-11H2;1H/q+1;/p-1
InChIKeyNQZUOOSTSXGBLS-UHFFFAOYSA-M
MW298.22 g/mol
LogP-1.21
Rot. Bonds2

About 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide

1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (PubChem CID 17387179) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.

Molecular Properties

Compound Name1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
PubChem CID17387179
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
SMILESOC1C[N+]2(Cc3ccccc3)CCC1CC2.[Br-]
InChIInChI=1S/C14H20NO.BrH/c16-14-11-15(8-6-13(14)7-9-15)10-12-4-2-1-3-5-12;/h1-5,13-14,16H,6-11H2;1H/q+1;/p-1
InChIKeyNQZUOOSTSXGBLS-UHFFFAOYSA-M
XLogP-1.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol 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

(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133
N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide
CID 11859081
(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-ol
CID 947883
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-ethylhexanoate
CID 87880519
9-[5-[(3-phenylmethoxy-1-azoniabicyclo[2.2.2]octan-1-yl)methyl]-1,3-oxazol-2-yl]fluoren-9-ol bromide
CID 74944875
1-(2-hydroxypropyl)-1-azoniabicyclo[2.2.2]octan-3-ol
CID 69236041
[(3S)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl]-diphenylmethanol
CID 1386014
1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
CID 163329900
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
CID 22476650
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
CID 2828915
3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 90073426
2-[3-[hydroxy(diphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol chloride
CID 17387164

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The IUPAC name of 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide (CID 17387179) is 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide.
What is the SMILES notation for 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The canonical SMILES for 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is OC1C[N+]2(Cc3ccccc3)CCC1CC2.[Br-].
What is the InChIKey of 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
The InChIKey is NQZUOOSTSXGBLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO.BrH/c16-14-11-15(8-6-13(14)7-9-15)10-12-4-2-1-3-5-12;/h1-5,13-14,16H,6-11H2;1H/q+1;/p-1.
What are the key properties of 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide?
1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide has a molecular weight of 298.22 g/mol, XLogP of -1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide is sourced from PubChem (CID 17387179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).