4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium

C15H23NO4 — CID 24816049

IUPAC4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium
SMILESCc1c[n+]([O-])c(C)c(C)c1OCC1COC(C)(C)OC1
InChIInChI=1S/C15H23NO4/c1-10-6-16(17)12(3)11(2)14(10)18-7-13-8-19-15(4,5)20-9-13/h6,13H,7-9H2,1-5H3
InChIKeyRWPIQKXNCASAEC-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.02
Rot. Bonds3

About 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium

4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium (PubChem CID 24816049) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium
PubChem CID24816049
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium
SMILESCc1c[n+]([O-])c(C)c(C)c1OCC1COC(C)(C)OC1
InChIInChI=1S/C15H23NO4/c1-10-6-16(17)12(3)11(2)14(10)18-7-13-8-19-15(4,5)20-9-13/h6,13H,7-9H2,1-5H3
InChIKeyRWPIQKXNCASAEC-UHFFFAOYSA-N
XLogP2.02
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium?
The IUPAC name of 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium (CID 24816049) is 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium is Cc1c[n+]([O-])c(C)c(C)c1OCC1COC(C)(C)OC1.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium?
The InChIKey is RWPIQKXNCASAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10-6-16(17)12(3)11(2)14(10)18-7-13-8-19-15(4,5)20-9-13/h6,13H,7-9H2,1-5H3.
What are the key properties of 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium?
4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium has a molecular weight of 281.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,3,5-trimethyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 24816049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).