1-butyl-4-pyridin-4-ylpyridin-1-ium bromide

C14H17BrN2 — CID 14219812

IUPAC1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
SMILESCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-]
InChIInChI=1S/C14H17N2.BrH/c1-2-3-10-16-11-6-14(7-12-16)13-4-8-15-9-5-13;/h4-9,11-12H,2-3,10H2,1H3;1H/q+1;/p-1
InChIKeyNHKVULIDORPPOM-UHFFFAOYSA-M
MW293.21 g/mol
LogP-0.16
Rot. Bonds4

About 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide

1-butyl-4-pyridin-4-ylpyridin-1-ium bromide (PubChem CID 14219812) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
PubChem CID14219812
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
SMILESCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-]
InChIInChI=1S/C14H17N2.BrH/c1-2-3-10-16-11-6-14(7-12-16)13-4-8-15-9-5-13;/h4-9,11-12H,2-3,10H2,1H3;1H/q+1;/p-1
InChIKeyNHKVULIDORPPOM-UHFFFAOYSA-M
XLogP-0.16
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
CID 177370087
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059
ethane;1-ethyl-4-pyridin-4-ylpyridin-1-ium
CID 142013032
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide?
The IUPAC name of 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide (CID 14219812) is 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide.
What is the SMILES notation for 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide?
The canonical SMILES for 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide is CCCC[n+]1ccc(-c2ccncc2)cc1.[Br-].
What is the InChIKey of 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide?
The InChIKey is NHKVULIDORPPOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2.BrH/c1-2-3-10-16-11-6-14(7-12-16)13-4-8-15-9-5-13;/h4-9,11-12H,2-3,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide?
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide has a molecular weight of 293.21 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-pyridin-4-ylpyridin-1-ium bromide is sourced from PubChem (CID 14219812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).