2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium

C13H20NO+ — CID 135042113

IUPAC2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium
SMILESCc1cc(C)[n+](C2CCCCO2)c(C)c1
InChIInChI=1S/C13H20NO/c1-10-8-11(2)14(12(3)9-10)13-6-4-5-7-15-13/h8-9,13H,4-7H2,1-3H3/q+1
InChIKeyUOCREAUZDWDFAO-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.60
Rot. Bonds1

About 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium

2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium (PubChem CID 135042113) has the molecular formula C13H20NO+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium
PubChem CID135042113
Molecular FormulaC13H20NO+
Molecular Weight206.31 g/mol
Exact Mass206.15
IUPAC Name2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium
SMILESCc1cc(C)[n+](C2CCCCO2)c(C)c1
InChIInChI=1S/C13H20NO/c1-10-8-11(2)14(12(3)9-10)13-6-4-5-7-15-13/h8-9,13H,4-7H2,1-3H3/q+1
InChIKeyUOCREAUZDWDFAO-UHFFFAOYSA-N
XLogP2.60
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium?
The IUPAC name of 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium (CID 135042113) is 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium.
What is the SMILES notation for 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium?
The canonical SMILES for 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium is Cc1cc(C)[n+](C2CCCCO2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium?
The InChIKey is UOCREAUZDWDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO/c1-10-8-11(2)14(12(3)9-10)13-6-4-5-7-15-13/h8-9,13H,4-7H2,1-3H3/q+1.
What are the key properties of 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium?
2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium has a molecular weight of 206.31 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-1-(oxan-2-yl)pyridin-1-ium is sourced from PubChem (CID 135042113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).