2,5-dimethyl-3-azoniaspiro[2.2]pentane

C6H12N+ — CID 5247030

IUPAC2,5-dimethyl-3-azoniaspiro[2.2]pentane
SMILESCC1C[N+]12CC2C
InChIInChI=1S/C6H12N/c1-5-3-7(5)4-6(7)2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyXOMRTMJSNVRWIA-UHFFFAOYSA-N
MW98.17 g/mol
LogP0.61
Rot. Bonds

About 2,5-dimethyl-3-azoniaspiro[2.2]pentane

2,5-dimethyl-3-azoniaspiro[2.2]pentane (PubChem CID 5247030) has the molecular formula C6H12N+ and a molecular weight of 98.17 g/mol. Its IUPAC name is 2,5-dimethyl-3-azoniaspiro[2.2]pentane.

Molecular Properties

Compound Name2,5-dimethyl-3-azoniaspiro[2.2]pentane
PubChem CID5247030
Molecular FormulaC6H12N+
Molecular Weight98.17 g/mol
Exact Mass98.10
IUPAC Name2,5-dimethyl-3-azoniaspiro[2.2]pentane
SMILESCC1C[N+]12CC2C
InChIInChI=1S/C6H12N/c1-5-3-7(5)4-6(7)2/h5-6H,3-4H2,1-2H3/q+1
InChIKeyXOMRTMJSNVRWIA-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'}

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Related Compounds

2,4-dimethyl-3-azoniaspiro[2.4]heptane
CID 163780636
2,5-dimethyl-3-azoniaspiro[2.3]hexane
CID 123678966
1,2-dimethyl-3-azoniaspiro[2.2]pentane
CID 123348703
methylidene-[(2R)-2-methyl-1-oxidoaziridin-1-ium-1-yl]-λ3-iodane
CID 163523222
1-butyl-1,2-dimethylaziridin-1-ium
CID 123689120
(3R,5S)-1,1,3,5-tetramethylpiperidin-1-ium iodide
CID 109374157
(1,1-dimethylaziridin-1-ium-2-yl)methanamine
CID 118384303
1,1,2,3,4-pentamethylazetidin-1-ium
CID 123690270
2-[(2S)-2-methylcyclopropyl]ethanamine
CID 154557552
1,1,2,3,4,5,6-heptamethylpiperidin-1-ium
CID 59866555
1-[(2S,5S,7R)-2-methyl-1-boranuidatricyclo[3.3.1.13,7]decan-1-yl]-1-azoniatricyclo[3.3.1.13,7]decane
CID 99768700
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-azoniaspiro[2.2]pentane?
The IUPAC name of 2,5-dimethyl-3-azoniaspiro[2.2]pentane (CID 5247030) is 2,5-dimethyl-3-azoniaspiro[2.2]pentane.
What is the SMILES notation for 2,5-dimethyl-3-azoniaspiro[2.2]pentane?
The canonical SMILES for 2,5-dimethyl-3-azoniaspiro[2.2]pentane is CC1C[N+]12CC2C.
What is the InChIKey of 2,5-dimethyl-3-azoniaspiro[2.2]pentane?
The InChIKey is XOMRTMJSNVRWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N/c1-5-3-7(5)4-6(7)2/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 2,5-dimethyl-3-azoniaspiro[2.2]pentane?
2,5-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 2,5-dimethyl-3-azoniaspiro[2.2]pentane is sourced from PubChem (CID 5247030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).