3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium

C13H16N2O — CID 70439845

IUPAC3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium
SMILESCC1=CC(c2ccc[n+]([O-])c2C)C=C(C)N1
InChIInChI=1S/C13H16N2O/c1-9-7-12(8-10(2)14-9)13-5-4-6-15(16)11(13)3/h4-8,12,14H,1-3H3
InChIKeyJLPYZJMDXUNDJW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.12
Rot. Bonds1

About 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium

3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium (PubChem CID 70439845) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium
PubChem CID70439845
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium
SMILESCC1=CC(c2ccc[n+]([O-])c2C)C=C(C)N1
InChIInChI=1S/C13H16N2O/c1-9-7-12(8-10(2)14-9)13-5-4-6-15(16)11(13)3/h4-8,12,14H,1-3H3
InChIKeyJLPYZJMDXUNDJW-UHFFFAOYSA-N
XLogP2.12
TPSA38.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium (CID 70439845) is 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium is CC1=CC(c2ccc[n+]([O-])c2C)C=C(C)N1.
What is the InChIKey of 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium?
The InChIKey is JLPYZJMDXUNDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-7-12(8-10(2)14-9)13-5-4-6-15(16)11(13)3/h4-8,12,14H,1-3H3.
What are the key properties of 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium?
3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium has a molecular weight of 216.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 70439845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).