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

C17H23BrN2 — CID 13158416

IUPAC1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide
SMILESCCCCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-]
InChIInChI=1S/C17H23N2.BrH/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;1H/q+1;/p-1
InChIKeyGBJHAEPTEZMDHU-UHFFFAOYSA-M
MW335.29 g/mol
LogP1.01
Rot. Bonds7

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

1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide (PubChem CID 13158416) has the molecular formula C17H23BrN2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide
PubChem CID13158416
Molecular FormulaC17H23BrN2
Molecular Weight335.29 g/mol
Exact Mass334.10
IUPAC Name1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide
SMILESCCCCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-]
InChIInChI=1S/C17H23N2.BrH/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;1H/q+1;/p-1
InChIKeyGBJHAEPTEZMDHU-UHFFFAOYSA-M
XLogP1.01
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide?
The IUPAC name of 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide (CID 13158416) is 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide.
What is the SMILES notation for 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide?
The canonical SMILES for 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide is CCCCCCC[n+]1ccc(-c2ccncc2)cc1.[Br-].
What is the InChIKey of 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide?
The InChIKey is GBJHAEPTEZMDHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2.BrH/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;1H/q+1;/p-1.
What are the key properties of 1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide?
1-heptyl-4-pyridin-4-ylpyridin-1-ium bromide has a molecular weight of 335.29 g/mol, XLogP of 1.01, 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 is sourced from PubChem (CID 13158416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).