2,4-dimethyl-3-azoniaspiro[2.4]heptane

C8H16N+ — CID 163780636

IUPAC2,4-dimethyl-3-azoniaspiro[2.4]heptane
SMILESCC1CCC[N+]12CC2C
InChIInChI=1S/C8H16N/c1-7-4-3-5-9(7)6-8(9)2/h7-8H,3-6H2,1-2H3/q+1
InChIKeyDUEHAXAQWJQAHW-UHFFFAOYSA-N
MW126.22 g/mol
LogP1.39
Rot. Bonds

About 2,4-dimethyl-3-azoniaspiro[2.4]heptane

2,4-dimethyl-3-azoniaspiro[2.4]heptane (PubChem CID 163780636) has the molecular formula C8H16N+ and a molecular weight of 126.22 g/mol. Its IUPAC name is 2,4-dimethyl-3-azoniaspiro[2.4]heptane.

Molecular Properties

Compound Name2,4-dimethyl-3-azoniaspiro[2.4]heptane
PubChem CID163780636
Molecular FormulaC8H16N+
Molecular Weight126.22 g/mol
Exact Mass126.13
IUPAC Name2,4-dimethyl-3-azoniaspiro[2.4]heptane
SMILESCC1CCC[N+]12CC2C
InChIInChI=1S/C8H16N/c1-7-4-3-5-9(7)6-8(9)2/h7-8H,3-6H2,1-2H3/q+1
InChIKeyDUEHAXAQWJQAHW-UHFFFAOYSA-N
XLogP1.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.22
LogP ≤ 51.39
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

2,5-dimethyl-3-azoniaspiro[2.2]pentane
CID 5247030
1,2-dimethyl-1-propylpiperidin-1-ium bromide
CID 66624879
3-methyl-2,2-dioxidothiazinan-2-ium
CID 90011884
spiro[7-azoniabicyclo[2.2.1]heptane-7,1'-azolidin-1-ium]
CID 172727655
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
1-butyl-2-methyl-1-oxidopyrrolidin-1-ium
CID 166732413
1-butyl-1,2-dimethylpyrrolidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 161031580
(2S,6S)-1-ethyl-1,2,6-trimethylpiperidin-1-ium
CID 129388701
1-hexyl-1,2-dimethylpiperidin-1-ium
CID 160754103
(2R)-2-methyl-1-(2-methylprop-2-enoyl)pyrrolidin-1-ium-1-carboxylic acid
CID 18397101
1,2-dimethyl-3-azoniaspiro[2.2]pentane
CID 123348703
spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azetidin-1-ium]
CID 151841451

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-azoniaspiro[2.4]heptane?
The IUPAC name of 2,4-dimethyl-3-azoniaspiro[2.4]heptane (CID 163780636) is 2,4-dimethyl-3-azoniaspiro[2.4]heptane.
What is the SMILES notation for 2,4-dimethyl-3-azoniaspiro[2.4]heptane?
The canonical SMILES for 2,4-dimethyl-3-azoniaspiro[2.4]heptane is CC1CCC[N+]12CC2C.
What is the InChIKey of 2,4-dimethyl-3-azoniaspiro[2.4]heptane?
The InChIKey is DUEHAXAQWJQAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N/c1-7-4-3-5-9(7)6-8(9)2/h7-8H,3-6H2,1-2H3/q+1.
What are the key properties of 2,4-dimethyl-3-azoniaspiro[2.4]heptane?
2,4-dimethyl-3-azoniaspiro[2.4]heptane has a molecular weight of 126.22 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-azoniaspiro[2.4]heptane is sourced from PubChem (CID 163780636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).