6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane

C13H17N2+ — CID 178134621

IUPAC6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane
SMILESc1ccc(C[N+]23CCN4CC42CC3)cc1
InChIInChI=1S/C13H17N2/c1-2-4-12(5-3-1)10-15-8-6-13(15)11-14(13)7-9-15/h1-5H,6-11H2/q+1
InChIKeyDRADXGOUWORVMZ-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.43
Rot. Bonds2

About 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane

6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane (PubChem CID 178134621) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane.

Molecular Properties

Compound Name6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane
PubChem CID178134621
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane
SMILESc1ccc(C[N+]23CCN4CC42CC3)cc1
InChIInChI=1S/C13H17N2/c1-2-4-12(5-3-1)10-15-8-6-13(15)11-14(13)7-9-15/h1-5H,6-11H2/q+1
InChIKeyDRADXGOUWORVMZ-UHFFFAOYSA-N
XLogP1.43
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.43
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 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane?
The IUPAC name of 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane (CID 178134621) is 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane.
What is the SMILES notation for 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane?
The canonical SMILES for 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane is c1ccc(C[N+]23CCN4CC42CC3)cc1.
What is the InChIKey of 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane?
The InChIKey is DRADXGOUWORVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-2-4-12(5-3-1)10-15-8-6-13(15)11-14(13)7-9-15/h1-5H,6-11H2/q+1.
What are the key properties of 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane?
6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane has a molecular weight of 201.29 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-aza-6-azoniatricyclo[4.2.0.01,3]octane is sourced from PubChem (CID 178134621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).