trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium

C12H21N2O2+ — CID 123307558

IUPACtrimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium
SMILESCC1C=CN(C(=O)OCC[N+](C)(C)C)C=C1
InChIInChI=1S/C12H21N2O2/c1-11-5-7-13(8-6-11)12(15)16-10-9-14(2,3)4/h5-8,11H,9-10H2,1-4H3/q+1
InChIKeyALJVYMNKGIGFJR-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.81
Rot. Bonds3

About trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium

trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium (PubChem CID 123307558) has the molecular formula C12H21N2O2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium
PubChem CID123307558
Molecular FormulaC12H21N2O2+
Molecular Weight225.31 g/mol
Exact Mass225.16
IUPAC Nametrimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium
SMILESCC1C=CN(C(=O)OCC[N+](C)(C)C)C=C1
InChIInChI=1S/C12H21N2O2/c1-11-5-7-13(8-6-11)12(15)16-10-9-14(2,3)4/h5-8,11H,9-10H2,1-4H3/q+1
InChIKeyALJVYMNKGIGFJR-UHFFFAOYSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
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 trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium?
The IUPAC name of trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium (CID 123307558) is trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium is CC1C=CN(C(=O)OCC[N+](C)(C)C)C=C1.
What is the InChIKey of trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium?
The InChIKey is ALJVYMNKGIGFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O2/c1-11-5-7-13(8-6-11)12(15)16-10-9-14(2,3)4/h5-8,11H,9-10H2,1-4H3/q+1.
What are the key properties of trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium?
trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium has a molecular weight of 225.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(4-methyl-4H-pyridine-1-carbonyl)oxyethyl]azanium is sourced from PubChem (CID 123307558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).