1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate

C14H18BF4N3 — CID 10335828

IUPAC1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate
SMILESCCCC[n+]1ccc(/C=C/c2ncc[nH]2)cc1.F[B-](F)(F)F
InChIInChI=1S/C14H17N3.BF4/c1-2-3-10-17-11-6-13(7-12-17)4-5-14-15-8-9-16-14;2-1(3,4)5/h4-9,11-12H,2-3,10H2,1H3;/q;-1/p+1
InChIKeyLTNNOZYKHFXQGI-UHFFFAOYSA-O
MW315.12 g/mol
LogP3.97
Rot. Bonds5

About 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate

1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate (PubChem CID 10335828) has the molecular formula C14H18BF4N3 and a molecular weight of 315.12 g/mol. Its IUPAC name is 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate
PubChem CID10335828
Molecular FormulaC14H18BF4N3
Molecular Weight315.12 g/mol
Exact Mass315.15
IUPAC Name1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate
SMILESCCCC[n+]1ccc(/C=C/c2ncc[nH]2)cc1.F[B-](F)(F)F
InChIInChI=1S/C14H17N3.BF4/c1-2-3-10-17-11-6-13(7-12-17)4-5-14-15-8-9-16-14;2-1(3,4)5/h4-9,11-12H,2-3,10H2,1H3;/q;-1/p+1
InChIKeyLTNNOZYKHFXQGI-UHFFFAOYSA-O
XLogP3.97
TPSA32.56 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
2-[2-(4-methylphenyl)ethenyl]-1H-imidazole
CID 68963797
4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium
CID 102403490
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]benzaldehyde
CID 19765978
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
CID 71348914
1-butyl-4-methylpyridin-1-ium;copper;tetrafluoroborate
CID 87482027
2-[(Z)-pent-1-enyl]-1H-imidazole
CID 129140949
2-pent-1-enyl-1H-imidazole
CID 57076372
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
1-[(E)-but-1-enyl]-4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 143888878
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate?
The IUPAC name of 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate (CID 10335828) is 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate?
The canonical SMILES for 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate is CCCC[n+]1ccc(/C=C/c2ncc[nH]2)cc1.F[B-](F)(F)F.
What is the InChIKey of 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate?
The InChIKey is LTNNOZYKHFXQGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N3.BF4/c1-2-3-10-17-11-6-13(7-12-17)4-5-14-15-8-9-16-14;2-1(3,4)5/h4-9,11-12H,2-3,10H2,1H3;/q;-1/p+1.
What are the key properties of 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate?
1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate has a molecular weight of 315.12 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[(E)-2-(1H-imidazol-2-yl)ethenyl]pyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 10335828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).