1,2-dimethyl-3-azoniaspiro[2.2]pentane

C6H12N+ — CID 123348703

IUPAC1,2-dimethyl-3-azoniaspiro[2.2]pentane
SMILESCC1C(C)[N+]12CC2
InChIInChI=1S/C6H12N/c1-5-6(2)7(5)3-4-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeyDZPXRERYEQFUJZ-UHFFFAOYSA-N
MW98.17 g/mol
LogP0.61
Rot. Bonds

About 1,2-dimethyl-3-azoniaspiro[2.2]pentane

1,2-dimethyl-3-azoniaspiro[2.2]pentane (PubChem CID 123348703) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is 1,2-dimethyl-3-azoniaspiro[2.2]pentane.

Molecular Properties

Compound Name1,2-dimethyl-3-azoniaspiro[2.2]pentane
PubChem CID123348703
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name1,2-dimethyl-3-azoniaspiro[2.2]pentane
SMILESCC1C(C)[N+]12CC2
InChIInChI=1S/C6H12N/c1-5-6(2)7(5)3-4-7/h5-6H,3-4H2,1-2H3/q+1
InChIKeyDZPXRERYEQFUJZ-UHFFFAOYSA-N
XLogP0.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.17
LogP ≤ 50.61
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 1,2-dimethyl-3-azoniaspiro[2.2]pentane 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
2,4-dimethyl-3-azoniaspiro[2.4]heptane
CID 163780636
3,7,11-trimethyltetracyclo[8.2.0.02,5.06,9]dodeca-1(10),2(5),6(9)-triene
CID 54191398
spiro[7-azoniabicyclo[2.2.1]heptane-7,1'-azolidin-1-ium]
CID 172727655
cis-(1S,2S)-2-methylcyclopropane-1-carbonitrile
CID 58392287
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azetidin-1-ium]
CID 151841451
2,3,4,5-tetramethyl-6-azoniaspiro[5.6]dodecane
CID 121299463
1,1,2,3,4-pentamethylazetidin-1-ium
CID 123690270
8,9-dimethyl-5-azoniaspiro[4.6]undecane
CID 121299550
2-methylcyclobutane-1-carbonitrile
CID 105426925
1-methyl-1-azoniabicyclo[2.2.2]octane-3-carbonitrile
CID 123954443

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-azoniaspiro[2.2]pentane?
The IUPAC name of 1,2-dimethyl-3-azoniaspiro[2.2]pentane (CID 123348703) is 1,2-dimethyl-3-azoniaspiro[2.2]pentane.
What is the SMILES notation for 1,2-dimethyl-3-azoniaspiro[2.2]pentane?
The canonical SMILES for 1,2-dimethyl-3-azoniaspiro[2.2]pentane is CC1C(C)[N+]12CC2.
What is the InChIKey of 1,2-dimethyl-3-azoniaspiro[2.2]pentane?
The InChIKey is DZPXRERYEQFUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N/c1-5-6(2)7(5)3-4-7/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-3-azoniaspiro[2.2]pentane?
1,2-dimethyl-3-azoniaspiro[2.2]pentane has a molecular weight of 98.17 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-azoniaspiro[2.2]pentane is sourced from PubChem (CID 123348703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).