4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide

C14H16BrN — CID 19969323

IUPAC4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
SMILESCc1cc[n+](CCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H16N.BrH/c1-13-7-10-15(11-8-13)12-9-14-5-3-2-4-6-14;/h2-8,10-11H,9,12H2,1H3;1H/q+1;/p-1
InChIKeyQSYZTCQOHVGTSX-UHFFFAOYSA-M
MW278.19 g/mol
LogP-0.47
Rot. Bonds3

About 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide

4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide (PubChem CID 19969323) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
PubChem CID19969323
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC Name4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
SMILESCc1cc[n+](CCc2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H16N.BrH/c1-13-7-10-15(11-8-13)12-9-14-5-3-2-4-6-14;/h2-8,10-11H,9,12H2,1H3;1H/q+1;/p-1
InChIKeyQSYZTCQOHVGTSX-UHFFFAOYSA-M
XLogP-0.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 5-0.47
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-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
1-(2-phenylethyl)pyrazin-1-ium
CID 4207615
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
3-methyl-4-[4-[3-methyl-1-(2-phenylethyl)pyridin-1-ium-4-yl]phenyl]-1-[2-(2,4,6-trimethylphenyl)ethyl]pyridin-1-ium
CID 139351576
4-methyl-1-[[3-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium dibromide
CID 10527527
1-methyl-4-[1-(2-phenylethyl)pyridin-1-ium-4-yl]pyridin-1-ium ditetrafluoroborate
CID 11525231
2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium
CID 166057323
4-methyl-1-[7-(4-methylpyridin-1-ium-1-yl)heptyl]pyridin-1-ium dibromide
CID 10527247
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
benzene;propylbenzene;toluene
CID 142060228
4-methyl-1-(pyridin-1-ium-1-ylmethyl)pyridin-1-ium
CID 10587220
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide?
The IUPAC name of 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide (CID 19969323) is 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide.
What is the SMILES notation for 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide?
The canonical SMILES for 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide is Cc1cc[n+](CCc2ccccc2)cc1.[Br-].
What is the InChIKey of 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide?
The InChIKey is QSYZTCQOHVGTSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N.BrH/c1-13-7-10-15(11-8-13)12-9-14-5-3-2-4-6-14;/h2-8,10-11H,9,12H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide?
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide has a molecular weight of 278.19 g/mol, XLogP of -0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide is sourced from PubChem (CID 19969323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).