1-butyl-1-azoniabicyclo[2.2.2]octane bromide

C11H22BrN — CID 71437460

IUPAC1-butyl-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCC[N+]12CCC(CC1)CC2.[Br-]
InChIInChI=1S/C11H22N.BrH/c1-2-3-7-12-8-4-11(5-9-12)6-10-12;/h11H,2-10H2,1H3;1H/q+1;/p-1
InChIKeyGQJKTSZSXKXRPW-UHFFFAOYSA-M
MW248.21 g/mol
LogP-0.58
Rot. Bonds3

About 1-butyl-1-azoniabicyclo[2.2.2]octane bromide

1-butyl-1-azoniabicyclo[2.2.2]octane bromide (PubChem CID 71437460) has the molecular formula C11H22BrN and a molecular weight of 248.21 g/mol. Its IUPAC name is 1-butyl-1-azoniabicyclo[2.2.2]octane bromide.

Molecular Properties

Compound Name1-butyl-1-azoniabicyclo[2.2.2]octane bromide
PubChem CID71437460
Molecular FormulaC11H22BrN
Molecular Weight248.21 g/mol
Exact Mass247.09
IUPAC Name1-butyl-1-azoniabicyclo[2.2.2]octane bromide
SMILESCCCC[N+]12CCC(CC1)CC2.[Br-]
InChIInChI=1S/C11H22N.BrH/c1-2-3-7-12-8-4-11(5-9-12)6-10-12;/h11H,2-10H2,1H3;1H/q+1;/p-1
InChIKeyGQJKTSZSXKXRPW-UHFFFAOYSA-M
XLogP-0.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-hexadecyl-1-azoniabicyclo[2.2.2]octane
CID 10404783
1-propyl-1-azoniabicyclo[2.2.2]octane
CID 14642664
1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
CID 163329900
1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 102232931
trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide
CID 10260794
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
CID 170214856
3-benzhydrylidene-1-butyl-1-azoniabicyclo[2.2.2]octane bromide
CID 12004471
1-octyl-4-[(E)-4-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-enyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703008
(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride
CID 131883004
1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
CID 3653775
1-butyl-1-azoniabicyclo[3.1.0]hexane
CID 134838404

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The IUPAC name of 1-butyl-1-azoniabicyclo[2.2.2]octane bromide (CID 71437460) is 1-butyl-1-azoniabicyclo[2.2.2]octane bromide.
What is the SMILES notation for 1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The canonical SMILES for 1-butyl-1-azoniabicyclo[2.2.2]octane bromide is CCCC[N+]12CCC(CC1)CC2.[Br-].
What is the InChIKey of 1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
The InChIKey is GQJKTSZSXKXRPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H22N.BrH/c1-2-3-7-12-8-4-11(5-9-12)6-10-12;/h11H,2-10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-azoniabicyclo[2.2.2]octane bromide?
1-butyl-1-azoniabicyclo[2.2.2]octane bromide has a molecular weight of 248.21 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-azoniabicyclo[2.2.2]octane bromide is sourced from PubChem (CID 71437460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).