1-(1-phenylethyl)pyridin-1-ium bromide

C13H14BrN — CID 70404248

IUPAC1-(1-phenylethyl)pyridin-1-ium bromide
SMILESCC(c1ccccc1)[n+]1ccccc1.[Br-]
InChIInChI=1S/C13H14N.BrH/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyNROLIHBRTDNDOM-UHFFFAOYSA-M
MW264.17 g/mol
LogP-0.41
Rot. Bonds2

About 1-(1-phenylethyl)pyridin-1-ium bromide

1-(1-phenylethyl)pyridin-1-ium bromide (PubChem CID 70404248) has the molecular formula C13H14BrN and a molecular weight of 264.17 g/mol. Its IUPAC name is 1-(1-phenylethyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name1-(1-phenylethyl)pyridin-1-ium bromide
PubChem CID70404248
Molecular FormulaC13H14BrN
Molecular Weight264.17 g/mol
Exact Mass263.03
IUPAC Name1-(1-phenylethyl)pyridin-1-ium bromide
SMILESCC(c1ccccc1)[n+]1ccccc1.[Br-]
InChIInChI=1S/C13H14N.BrH/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12H,1H3;1H/q+1;/p-1
InChIKeyNROLIHBRTDNDOM-UHFFFAOYSA-M
XLogP-0.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-(1-phenylethyl)pyridin-1-ium bromide
CID 160870946
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
CID 66602287
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
1-(1-phenylethyl)quinolin-1-ium bromide
CID 158799424
1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile
CID 16705534
CID 160506105
CID 160506105

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)pyridin-1-ium bromide?
The IUPAC name of 1-(1-phenylethyl)pyridin-1-ium bromide (CID 70404248) is 1-(1-phenylethyl)pyridin-1-ium bromide.
What is the SMILES notation for 1-(1-phenylethyl)pyridin-1-ium bromide?
The canonical SMILES for 1-(1-phenylethyl)pyridin-1-ium bromide is CC(c1ccccc1)[n+]1ccccc1.[Br-].
What is the InChIKey of 1-(1-phenylethyl)pyridin-1-ium bromide?
The InChIKey is NROLIHBRTDNDOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N.BrH/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;/h2-12H,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1-phenylethyl)pyridin-1-ium bromide?
1-(1-phenylethyl)pyridin-1-ium bromide has a molecular weight of 264.17 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)pyridin-1-ium bromide is sourced from PubChem (CID 70404248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).