2,5-dimethyl-3-azoniaspiro[2.3]hexane

C7H14N+ — CID 123678966

IUPAC2,5-dimethyl-3-azoniaspiro[2.3]hexane
SMILESCC1C[N+]2(C1)CC2C
InChIInChI=1S/C7H14N/c1-6-3-8(4-6)5-7(8)2/h6-7H,3-5H2,1-2H3/q+1
InChIKeySSNONWBUCKXXHX-UHFFFAOYSA-N
MW112.20 g/mol
LogP0.86
Rot. Bonds

About 2,5-dimethyl-3-azoniaspiro[2.3]hexane

2,5-dimethyl-3-azoniaspiro[2.3]hexane (PubChem CID 123678966) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is 2,5-dimethyl-3-azoniaspiro[2.3]hexane.

Molecular Properties

Compound Name2,5-dimethyl-3-azoniaspiro[2.3]hexane
PubChem CID123678966
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Name2,5-dimethyl-3-azoniaspiro[2.3]hexane
SMILESCC1C[N+]2(C1)CC2C
InChIInChI=1S/C7H14N/c1-6-3-8(4-6)5-7(8)2/h6-7H,3-5H2,1-2H3/q+1
InChIKeySSNONWBUCKXXHX-UHFFFAOYSA-N
XLogP0.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-3-azoniaspiro[2.3]hexane 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

2,5-dimethyl-3-azoniaspiro[2.2]pentane
CID 5247030
7-methyltricyclo[3.3.0.02,4]octane
CID 154523020
(3R,5S)-1,1,3,5-tetramethylpiperidin-1-ium iodide
CID 109374157
ethane;methylcyclopropane
CID 158329065
2,4-dimethyl-3-azoniaspiro[2.4]heptane
CID 163780636
methylidene-[(2R)-2-methyl-1-oxidoaziridin-1-ium-1-yl]-λ3-iodane
CID 163523222
bis(1,4-dimethylcyclohexane);methane
CID 161326462
ethane;methane;methylcyclopropane
CID 159551011
(5S)-3-methyl-6-oxabicyclo[3.1.1]heptane
CID 154522264
(1-methyl-1-azoniabicyclo[1.1.0]butan-2-yl)azanium
CID 163655937
2,4-dimethyl-6-azoniaspiro[5.5]undecane bromide
CID 171336385
1-butyl-1,2-dimethylaziridin-1-ium
CID 123689120

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-azoniaspiro[2.3]hexane?
The IUPAC name of 2,5-dimethyl-3-azoniaspiro[2.3]hexane (CID 123678966) is 2,5-dimethyl-3-azoniaspiro[2.3]hexane.
What is the SMILES notation for 2,5-dimethyl-3-azoniaspiro[2.3]hexane?
The canonical SMILES for 2,5-dimethyl-3-azoniaspiro[2.3]hexane is CC1C[N+]2(C1)CC2C.
What is the InChIKey of 2,5-dimethyl-3-azoniaspiro[2.3]hexane?
The InChIKey is SSNONWBUCKXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N/c1-6-3-8(4-6)5-7(8)2/h6-7H,3-5H2,1-2H3/q+1.
What are the key properties of 2,5-dimethyl-3-azoniaspiro[2.3]hexane?
2,5-dimethyl-3-azoniaspiro[2.3]hexane has a molecular weight of 112.20 g/mol, XLogP of 0.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-azoniaspiro[2.3]hexane is sourced from PubChem (CID 123678966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).