(2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium

C13H21N2O2+ — CID 54226722

IUPAC(2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium
SMILESCC(=O)OC(Cc1cccnc1)C[N+](C)(C)C
InChIInChI=1S/C13H21N2O2/c1-11(16)17-13(10-15(2,3)4)8-12-6-5-7-14-9-12/h5-7,9,13H,8,10H2,1-4H3/q+1
InChIKeyQGJBMQHKXNRRON-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.26
Rot. Bonds5

About (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium

(2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium (PubChem CID 54226722) has the molecular formula C13H21N2O2+ and a molecular weight of 237.32 g/mol. Its IUPAC name is (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium
PubChem CID54226722
Molecular FormulaC13H21N2O2+
Molecular Weight237.32 g/mol
Exact Mass237.16
IUPAC Name(2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium
SMILESCC(=O)OC(Cc1cccnc1)C[N+](C)(C)C
InChIInChI=1S/C13H21N2O2/c1-11(16)17-13(10-15(2,3)4)8-12-6-5-7-14-9-12/h5-7,9,13H,8,10H2,1-4H3/q+1
InChIKeyQGJBMQHKXNRRON-UHFFFAOYSA-N
XLogP1.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium?
The IUPAC name of (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium (CID 54226722) is (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium.
What is the SMILES notation for (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium?
The canonical SMILES for (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium is CC(=O)OC(Cc1cccnc1)C[N+](C)(C)C.
What is the InChIKey of (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium?
The InChIKey is QGJBMQHKXNRRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O2/c1-11(16)17-13(10-15(2,3)4)8-12-6-5-7-14-9-12/h5-7,9,13H,8,10H2,1-4H3/q+1.
What are the key properties of (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium?
(2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium has a molecular weight of 237.32 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-pyridin-3-ylpropyl)-trimethylazanium is sourced from PubChem (CID 54226722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).