1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate

C14H18B2F8N2 — CID 11560132

IUPAC1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate
SMILESCC(C)[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C14H18N2.2BF4/c1-12(2)16-10-6-14(7-11-16)13-4-8-15(3)9-5-13;2*2-1(3,4)5/h4-12H,1-3H3;;/q+2;2*-1
InChIKeyYPXAAQOPWCNODG-UHFFFAOYSA-N
MW387.92 g/mol
LogP4.65
Rot. Bonds2

About 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate

1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate (PubChem CID 11560132) has the molecular formula C14H18B2F8N2 and a molecular weight of 387.92 g/mol. Its IUPAC name is 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate.

Molecular Properties

Compound Name1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate
PubChem CID11560132
Molecular FormulaC14H18B2F8N2
Molecular Weight387.92 g/mol
Exact Mass388.15
IUPAC Name1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate
SMILESCC(C)[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C14H18N2.2BF4/c1-12(2)16-10-6-14(7-11-16)13-4-8-15(3)9-5-13;2*2-1(3,4)5/h4-12H,1-3H3;;/q+2;2*-1
InChIKeyYPXAAQOPWCNODG-UHFFFAOYSA-N
XLogP4.65
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 54.65
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'}

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Related Compounds

methyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)benzoate
CID 18002468
1-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylphosphonic acid
CID 67417668
1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
CID 11525231
4-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 24799632
1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide
CID 163871484
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-(2-propan-2-ylphenyl)-4-[4-[1-(2-propan-2-ylphenyl)pyridin-1-ium-4-yl]phenyl]pyridin-1-ium ditetrafluoroborate
CID 140885441
1-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium iodide
CID 24799783
1-methyl-4-pyridin-4-ylpyridin-1-ium;hydrochloride
CID 174834692
2,5-bis(1-methylpyridin-1-ium-4-yl)pyridine;ethane
CID 158008103
N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate?
The IUPAC name of 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate (CID 11560132) is 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate.
What is the SMILES notation for 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate?
The canonical SMILES for 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate is CC(C)[n+]1ccc(-c2cc[n+](C)cc2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate?
The InChIKey is YPXAAQOPWCNODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.2BF4/c1-12(2)16-10-6-14(7-11-16)13-4-8-15(3)9-5-13;2*2-1(3,4)5/h4-12H,1-3H3;;/q+2;2*-1.
What are the key properties of 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate?
1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate has a molecular weight of 387.92 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate is sourced from PubChem (CID 11560132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).