3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate

C14H16BF4NO — CID 44888586

IUPAC3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate
SMILESCC1=CC(=O)C=C(C)C1[n+]1cccc(C)c1.F[B-](F)(F)F
InChIInChI=1S/C14H16NO.BF4/c1-10-5-4-6-15(9-10)14-11(2)7-13(16)8-12(14)3;2-1(3,4)5/h4-9,14H,1-3H3;/q+1;-1
InChIKeyBNHBXANDYPHELP-UHFFFAOYSA-N
MW301.09 g/mol
LogP3.60
Rot. Bonds1

About 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate

3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate (PubChem CID 44888586) has the molecular formula C14H16BF4NO and a molecular weight of 301.09 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate
PubChem CID44888586
Molecular FormulaC14H16BF4NO
Molecular Weight301.09 g/mol
Exact Mass301.13
IUPAC Name3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate
SMILESCC1=CC(=O)C=C(C)C1[n+]1cccc(C)c1.F[B-](F)(F)F
InChIInChI=1S/C14H16NO.BF4/c1-10-5-4-6-15(9-10)14-11(2)7-13(16)8-12(14)3;2-1(3,4)5/h4-9,14H,1-3H3;/q+1;-1
InChIKeyBNHBXANDYPHELP-UHFFFAOYSA-N
XLogP3.60
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate with MolForge

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Launch Full Analysis

Related Compounds

1-fluoro-3-methylpyridin-1-ium
CID 13182880
3-methyl-1-tritylpyridin-1-ium tetrafluoroborate
CID 12870762
cobalt(2+);hexakis(1-hydroxy-3-methylpyridin-1-ium)
CID 5148689
2,6-dimethyl-1-(3-methylpyridin-1-ium-1-yl)pyridin-4-one
CID 3813749
1-methoxy-3-methylpyridin-1-ium;methyl sulfate
CID 22168441
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
methyl 3-methylpyridin-1-ium-1-carboxylate;hydrobromide
CID 126957621
3-(3-methylpyridin-1-ium-1-yl)prop-2-enoic acid
CID 4063756
3-methylcyclohepta-2,4,6-trien-1-one
CID 10678222
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
4-(2,4-dinitrophenyl)-5-(iminomethylidene)-3-(3-methylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176516776
1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
CID 140682889

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate?
The IUPAC name of 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate (CID 44888586) is 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate.
What is the SMILES notation for 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate?
The canonical SMILES for 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate is CC1=CC(=O)C=C(C)C1[n+]1cccc(C)c1.F[B-](F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate?
The InChIKey is BNHBXANDYPHELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO.BF4/c1-10-5-4-6-15(9-10)14-11(2)7-13(16)8-12(14)3;2-1(3,4)5/h4-9,14H,1-3H3;/q+1;-1.
What are the key properties of 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate?
3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate has a molecular weight of 301.09 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-methylpyridin-1-ium-1-yl)cyclohexa-2,5-dien-1-one tetrafluoroborate is sourced from PubChem (CID 44888586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).