(6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate

C13H24NO2+ — CID 59951372

IUPAC(6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate
SMILESCC(=O)OC1CC2C(C)C(C)C(C1)[N+]2(C)C
InChIInChI=1S/C13H24NO2/c1-8-9(2)13-7-11(16-10(3)15)6-12(8)14(13,4)5/h8-9,11-13H,6-7H2,1-5H3/q+1
InChIKeyKJEDBHALZMTBEV-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.81
Rot. Bonds1

About (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate

(6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate (PubChem CID 59951372) has the molecular formula C13H24NO2+ and a molecular weight of 226.34 g/mol. Its IUPAC name is (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate.

Molecular Properties

Compound Name(6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate
PubChem CID59951372
Molecular FormulaC13H24NO2+
Molecular Weight226.34 g/mol
Exact Mass226.18
IUPAC Name(6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate
SMILESCC(=O)OC1CC2C(C)C(C)C(C1)[N+]2(C)C
InChIInChI=1S/C13H24NO2/c1-8-9(2)13-7-11(16-10(3)15)6-12(8)14(13,4)5/h8-9,11-13H,6-7H2,1-5H3/q+1
InChIKeyKJEDBHALZMTBEV-UHFFFAOYSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.81
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 (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate?
The IUPAC name of (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate (CID 59951372) is (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate.
What is the SMILES notation for (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate?
The canonical SMILES for (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate is CC(=O)OC1CC2C(C)C(C)C(C1)[N+]2(C)C.
What is the InChIKey of (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate?
The InChIKey is KJEDBHALZMTBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24NO2/c1-8-9(2)13-7-11(16-10(3)15)6-12(8)14(13,4)5/h8-9,11-13H,6-7H2,1-5H3/q+1.
What are the key properties of (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate?
(6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate has a molecular weight of 226.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7,8,8-tetramethyl-8-azoniabicyclo[3.2.1]octan-3-yl) acetate is sourced from PubChem (CID 59951372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).