1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide

C17H24Br2N2 — CID 174776003

IUPAC1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
SMILESBr.CCCCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-]
InChIInChI=1S/C17H23N2.2BrH/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;;/h7-12,14-15H,2-6,13H2,1H3;2*1H/q+1;;/p-1
InChIKeyGKARJHHXUUVKSB-UHFFFAOYSA-M
MW416.20 g/mol
LogP1.59
Rot. Bonds7

About 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide

1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide (PubChem CID 174776003) has the molecular formula C17H24Br2N2 and a molecular weight of 416.20 g/mol. Its IUPAC name is 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide.

Molecular Properties

Compound Name1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
PubChem CID174776003
Molecular FormulaC17H24Br2N2
Molecular Weight416.20 g/mol
Exact Mass414.03
IUPAC Name1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
SMILESBr.CCCCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-]
InChIInChI=1S/C17H23N2.2BrH/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;;/h7-12,14-15H,2-6,13H2,1H3;2*1H/q+1;;/p-1
InChIKeyGKARJHHXUUVKSB-UHFFFAOYSA-M
XLogP1.59
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
CID 177370087
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
4-pyridin-4-yl-1-[6-(4-pyridin-4-ylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium
CID 11006947
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
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-heptyl-4-pyridin-1-ium-4-ylpyridin-1-ium;bromide;chloride
CID 172790212
4-pyridin-4-yl-1-[7-(4-pyridin-4-ylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dihexafluorophosphate
CID 11115178
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
CID 71348914
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide?
The IUPAC name of 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide (CID 174776003) is 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide.
What is the SMILES notation for 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide?
The canonical SMILES for 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide is Br.CCCCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-].
What is the InChIKey of 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide?
The InChIKey is GKARJHHXUUVKSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2.2BrH/c1-2-3-4-5-6-13-19-14-9-17(10-15-19)16-7-11-18-12-8-16;;/h7-12,14-15H,2-6,13H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide?
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide has a molecular weight of 416.20 g/mol, XLogP of 1.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide is sourced from PubChem (CID 174776003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).