(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate

C16H22NO2+ — CID 6620653

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H22NO2/c1-17(2)13-8-9-14(17)11-15(10-13)19-16(18)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/q+1
InChIKeyZWBSKLBCHZUQHL-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.61
Rot. Bonds2

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate (PubChem CID 6620653) has the molecular formula C16H22NO2+ and a molecular weight of 260.36 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate
PubChem CID6620653
Molecular FormulaC16H22NO2+
Molecular Weight260.36 g/mol
Exact Mass260.16
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)c1ccccc1)C2
InChIInChI=1S/C16H22NO2/c1-17(2)13-8-9-14(17)11-15(10-13)19-16(18)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/q+1
InChIKeyZWBSKLBCHZUQHL-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate (CID 6620653) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate is C[N+]1(C)C2CCC1CC(OC(=O)c1ccccc1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate?
The InChIKey is ZWBSKLBCHZUQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO2/c1-17(2)13-8-9-14(17)11-15(10-13)19-16(18)12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/q+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate has a molecular weight of 260.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) benzoate is sourced from PubChem (CID 6620653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).