1-benzylpyridin-1-ium-4-amine bromide

C12H13BrN2 — CID 17255915

IUPAC1-benzylpyridin-1-ium-4-amine bromide
SMILESNc1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C12H12N2.BrH/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;/h1-9,13H,10H2;1H
InChIKeyXZVFFHDGKOBBRJ-UHFFFAOYSA-N
MW265.15 g/mol
LogP-1.39
Rot. Bonds2

About 1-benzylpyridin-1-ium-4-amine bromide

1-benzylpyridin-1-ium-4-amine bromide (PubChem CID 17255915) has the molecular formula C12H13BrN2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-4-amine bromide.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-4-amine bromide
PubChem CID17255915
Molecular FormulaC12H13BrN2
Molecular Weight265.15 g/mol
Exact Mass264.03
IUPAC Name1-benzylpyridin-1-ium-4-amine bromide
SMILESNc1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C12H12N2.BrH/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;/h1-9,13H,10H2;1H
InChIKeyXZVFFHDGKOBBRJ-UHFFFAOYSA-N
XLogP-1.39
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(1-benzylpyridin-1-ium-4-yl)diazene dibromide
CID 10768439
(1-benzylpyridin-1-ium-4-yl)methanol bromide
CID 24741348
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
1-benzylpyridin-1-ium;ethane
CID 90840399
1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide
CID 70054968
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
2-benzylisoquinolin-2-ium bromide
CID 10968580
1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide
CID 135882393
bis(1-benzylpyridin-1-ium);tetrachlorocopper(2-)
CID 171716508
1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
4-azulen-2-yl-1-benzylpyridin-1-ium
CID 139730887

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-benzylpyridin-1-ium-4-amine bromide (CID 17255915) is 1-benzylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-benzylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-benzylpyridin-1-ium-4-amine bromide is Nc1cc[n+](Cc2ccccc2)cc1.[Br-].
What is the InChIKey of 1-benzylpyridin-1-ium-4-amine bromide?
The InChIKey is XZVFFHDGKOBBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.BrH/c13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;/h1-9,13H,10H2;1H.
What are the key properties of 1-benzylpyridin-1-ium-4-amine bromide?
1-benzylpyridin-1-ium-4-amine bromide has a molecular weight of 265.15 g/mol, XLogP of -1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 17255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).