1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate

C19H20B2F8N2 — CID 11525231

IUPAC1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
SMILESC[n+]1ccc(-c2cc[n+](CCc3ccccc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C19H20N2.2BF4/c1-20-12-8-18(9-13-20)19-10-15-21(16-11-19)14-7-17-5-3-2-4-6-17;2*2-1(3,4)5/h2-6,8-13,15-16H,7,14H2,1H3;;/q+2;2*-1
InChIKeyNZLIXQYVSHICHX-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.31
Rot. Bonds4

About 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate

1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate (PubChem CID 11525231) has the molecular formula C19H20B2F8N2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate.

Molecular Properties

Compound Name1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
PubChem CID11525231
Molecular FormulaC19H20B2F8N2
Molecular Weight449.99 g/mol
Exact Mass450.17
IUPAC Name1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
SMILESC[n+]1ccc(-c2cc[n+](CCc3ccccc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C19H20N2.2BF4/c1-20-12-8-18(9-13-20)19-10-15-21(16-11-19)14-7-17-5-3-2-4-6-17;2*2-1(3,4)5/h2-6,8-13,15-16H,7,14H2,1H3;;/q+2;2*-1
InChIKeyNZLIXQYVSHICHX-UHFFFAOYSA-N
XLogP5.31
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate with MolForge

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Related Compounds

4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
1-(2-phenylethyl)pyrazin-1-ium
CID 4207615
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;1-methyl-4-[1-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 157277312
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
CID 71375197
1-butyl-4-phenylpyridin-1-ium
CID 14317875
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate
CID 11560132

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
The IUPAC name of 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate (CID 11525231) is 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate.
What is the SMILES notation for 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
The canonical SMILES for 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate is C[n+]1ccc(-c2cc[n+](CCc3ccccc3)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
The InChIKey is NZLIXQYVSHICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2.2BF4/c1-20-12-8-18(9-13-20)19-10-15-21(16-11-19)14-7-17-5-3-2-4-6-17;2*2-1(3,4)5/h2-6,8-13,15-16H,7,14H2,1H3;;/q+2;2*-1.
What are the key properties of 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate?
1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate has a molecular weight of 449.99 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate is sourced from PubChem (CID 11525231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).