5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane

C10H18N+ — CID 135037191

IUPAC5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane
SMILESC=CC1C[NH+]2CCC1CC2C
InChIInChI=1S/C10H17N/c1-3-9-7-11-5-4-10(9)6-8(11)2/h3,8-10H,1,4-7H2,2H3/p+1
InChIKeyBHYFKTIARLNJFT-UHFFFAOYSA-O
MW152.26 g/mol
LogP0.49
Rot. Bonds1

About 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane

5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane (PubChem CID 135037191) has the molecular formula C10H18N+ and a molecular weight of 152.26 g/mol. Its IUPAC name is 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane
PubChem CID135037191
Molecular FormulaC10H18N+
Molecular Weight152.26 g/mol
Exact Mass152.14
IUPAC Name5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane
SMILESC=CC1C[NH+]2CCC1CC2C
InChIInChI=1S/C10H17N/c1-3-9-7-11-5-4-10(9)6-8(11)2/h3,8-10H,1,4-7H2,2H3/p+1
InChIKeyBHYFKTIARLNJFT-UHFFFAOYSA-O
XLogP0.49
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane (CID 135037191) is 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane is C=CC1C[NH+]2CCC1CC2C.
What is the InChIKey of 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane?
The InChIKey is BHYFKTIARLNJFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N/c1-3-9-7-11-5-4-10(9)6-8(11)2/h3,8-10H,1,4-7H2,2H3/p+1.
What are the key properties of 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane?
5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane has a molecular weight of 152.26 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-methyl-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 135037191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).