1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide

C13H20N2O — CID 22476650

IUPAC1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
SMILES[OH-].c1ccc(C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C13H19N2.H2O/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;/h1-5H,6-12H2;1H2/q+1;/p-1
InChIKeyWARLQUVPSQOXMO-UHFFFAOYSA-M
MW220.32 g/mol
LogP1.16
Rot. Bonds2

About 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide

1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide (PubChem CID 22476650) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide.

Molecular Properties

Compound Name1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
PubChem CID22476650
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide
SMILES[OH-].c1ccc(C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C13H19N2.H2O/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;/h1-5H,6-12H2;1H2/q+1;/p-1
InChIKeyWARLQUVPSQOXMO-UHFFFAOYSA-M
XLogP1.16
TPSA33.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide?
The IUPAC name of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide (CID 22476650) is 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide.
What is the SMILES notation for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide?
The canonical SMILES for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide is [OH-].c1ccc(C[N+]23CCN(CC2)CC3)cc1.
What is the InChIKey of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide?
The InChIKey is WARLQUVPSQOXMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2.H2O/c1-2-4-13(5-3-1)12-15-9-6-14(7-10-15)8-11-15;/h1-5H,6-12H2;1H2/q+1;/p-1.
What are the key properties of 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide?
1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide has a molecular weight of 220.32 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-aza-1-azoniabicyclo[2.2.2]octane hydroxide is sourced from PubChem (CID 22476650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).