4-methyl-4-aza-3-azoniaspiro[2.4]heptane

C6H13N2+ — CID 123357827

IUPAC4-methyl-4-aza-3-azoniaspiro[2.4]heptane
SMILESCN1CCC[N+]12CC2
InChIInChI=1S/C6H13N2/c1-7-3-2-4-8(7)5-6-8/h2-6H2,1H3/q+1
InChIKeyYCDZFRSBBWUNEY-UHFFFAOYSA-N
MW113.18 g/mol
LogP0.07
Rot. Bonds

About 4-methyl-4-aza-3-azoniaspiro[2.4]heptane

4-methyl-4-aza-3-azoniaspiro[2.4]heptane (PubChem CID 123357827) has the molecular formula C6H13N2+ and a molecular weight of 113.18 g/mol. Its IUPAC name is 4-methyl-4-aza-3-azoniaspiro[2.4]heptane.

Molecular Properties

Compound Name4-methyl-4-aza-3-azoniaspiro[2.4]heptane
PubChem CID123357827
Molecular FormulaC6H13N2+
Molecular Weight113.18 g/mol
Exact Mass113.11
IUPAC Name4-methyl-4-aza-3-azoniaspiro[2.4]heptane
SMILESCN1CCC[N+]12CC2
InChIInChI=1S/C6H13N2/c1-7-3-2-4-8(7)5-6-8/h2-6H2,1H3/q+1
InChIKeyYCDZFRSBBWUNEY-UHFFFAOYSA-N
XLogP0.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-aza-3-azoniaspiro[2.4]heptane?
The IUPAC name of 4-methyl-4-aza-3-azoniaspiro[2.4]heptane (CID 123357827) is 4-methyl-4-aza-3-azoniaspiro[2.4]heptane.
What is the SMILES notation for 4-methyl-4-aza-3-azoniaspiro[2.4]heptane?
The canonical SMILES for 4-methyl-4-aza-3-azoniaspiro[2.4]heptane is CN1CCC[N+]12CC2.
What is the InChIKey of 4-methyl-4-aza-3-azoniaspiro[2.4]heptane?
The InChIKey is YCDZFRSBBWUNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N2/c1-7-3-2-4-8(7)5-6-8/h2-6H2,1H3/q+1.
What are the key properties of 4-methyl-4-aza-3-azoniaspiro[2.4]heptane?
4-methyl-4-aza-3-azoniaspiro[2.4]heptane has a molecular weight of 113.18 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-aza-3-azoniaspiro[2.4]heptane is sourced from PubChem (CID 123357827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).