2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide

C12H24BrN — CID 171336385

IUPAC2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide
SMILESCC1CC(C)C[N+]2(CCCCC2)C1.[Br-]
InChIInChI=1S/C12H24N.BrH/c1-11-8-12(2)10-13(9-11)6-4-3-5-7-13;/h11-12H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyXCSHWWKWXYQIGD-UHFFFAOYSA-M
MW262.23 g/mol
LogP-0.33
Rot. Bonds

About 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide

2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide (PubChem CID 171336385) has the molecular formula C12H24BrN and a molecular weight of 262.23 g/mol. Its IUPAC name is 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide.

Molecular Properties

Compound Name2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide
PubChem CID171336385
Molecular FormulaC12H24BrN
Molecular Weight262.23 g/mol
Exact Mass261.11
IUPAC Name2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide
SMILESCC1CC(C)C[N+]2(CCCCC2)C1.[Br-]
InChIInChI=1S/C12H24N.BrH/c1-11-8-12(2)10-13(9-11)6-4-3-5-7-13;/h11-12H,3-10H2,1-2H3;1H/q+1;/p-1
InChIKeyXCSHWWKWXYQIGD-UHFFFAOYSA-M
XLogP-0.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 5-0.33
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

3,5-dimethyl-7-azoniaspiro[6.6]tridecane
CID 121380526
4-ethyl-2-methyl-6-azoniaspiro[5.6]dodecane
CID 20676438
2,3-diethyl-5-azoniaspiro[4.5]decane
CID 20676422
4-azoniaspiro[3.5]nonane bromide
CID 120999991
4-azoniaspiro[3.5]nonan-2-ol chloride
CID 658522
cyclobutane;bis(1,3-dimethylcyclobutane);methanamine
CID 159698957
(3R,5S)-1,1,3,5-tetramethylpiperidin-1-ium iodide
CID 109374157
8,9-dimethyl-5-azoniaspiro[4.6]undecane
CID 121299550
trans-(1S,3S)-1,3-dimethylcyclooctane
CID 6427537
4-ethyl-2-methyl-6-azoniaspiro[5.5]undecan-9-ol
CID 20676436
1,3,5-trimethylcyclododecane
CID 123355776
(1R)-1,3-dimethylcyclohexane
CID 12594306

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide?
The IUPAC name of 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide (CID 171336385) is 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide.
What is the SMILES notation for 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide?
The canonical SMILES for 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide is CC1CC(C)C[N+]2(CCCCC2)C1.[Br-].
What is the InChIKey of 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide?
The InChIKey is XCSHWWKWXYQIGD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N.BrH/c1-11-8-12(2)10-13(9-11)6-4-3-5-7-13;/h11-12H,3-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide?
2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide has a molecular weight of 262.23 g/mol, XLogP of -0.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide is sourced from PubChem (CID 171336385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).