3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate

C11H22N2O4 — CID 90466051

IUPAC3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate
SMILESCC(=O)[O-].OCC(O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C9H19N2O2.C2H4O2/c12-8-9(13)7-11-4-1-10(2-5-11)3-6-11;1-2(3)4/h9,12-13H,1-8H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyIINALKKYBBMICU-UHFFFAOYSA-M
MW246.31 g/mol
LogP-2.76
Rot. Bonds3

About 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate

3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate (PubChem CID 90466051) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate.

Molecular Properties

Compound Name3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate
PubChem CID90466051
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Name3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate
SMILESCC(=O)[O-].OCC(O)C[N+]12CCN(CC1)CC2
InChIInChI=1S/C9H19N2O2.C2H4O2/c12-8-9(13)7-11-4-1-10(2-5-11)3-6-11;1-2(3)4/h9,12-13H,1-8H2;1H3,(H,3,4)/q+1;/p-1
InChIKeyIINALKKYBBMICU-UHFFFAOYSA-M
XLogP-2.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-2.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate?
The IUPAC name of 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate (CID 90466051) is 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate.
What is the SMILES notation for 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate?
The canonical SMILES for 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate is CC(=O)[O-].OCC(O)C[N+]12CCN(CC1)CC2.
What is the InChIKey of 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate?
The InChIKey is IINALKKYBBMICU-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H19N2O2.C2H4O2/c12-8-9(13)7-11-4-1-10(2-5-11)3-6-11;1-2(3)4/h9,12-13H,1-8H2;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate?
3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate has a molecular weight of 246.31 g/mol, XLogP of -2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)propane-1,2-diol acetate is sourced from PubChem (CID 90466051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).