1-(1-phenylethyl)quinolin-1-ium bromide

C17H16BrN — CID 158799424

IUPAC1-(1-phenylethyl)quinolin-1-ium bromide
SMILESCC(c1ccccc1)[n+]1cccc2ccccc21.[Br-]
InChIInChI=1S/C17H16N.BrH/c1-14(15-8-3-2-4-9-15)18-13-7-11-16-10-5-6-12-17(16)18;/h2-14H,1H3;1H/q+1;/p-1
InChIKeyITHGATYKOGMFKR-UHFFFAOYSA-M
MW314.23 g/mol
LogP0.74
Rot. Bonds2

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

1-(1-phenylethyl)quinolin-1-ium bromide (PubChem CID 158799424) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-(1-phenylethyl)quinolin-1-ium bromide.

Molecular Properties

Compound Name1-(1-phenylethyl)quinolin-1-ium bromide
PubChem CID158799424
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC Name1-(1-phenylethyl)quinolin-1-ium bromide
SMILESCC(c1ccccc1)[n+]1cccc2ccccc21.[Br-]
InChIInChI=1S/C17H16N.BrH/c1-14(15-8-3-2-4-9-15)18-13-7-11-16-10-5-6-12-17(16)18;/h2-14H,1H3;1H/q+1;/p-1
InChIKeyITHGATYKOGMFKR-UHFFFAOYSA-M
XLogP0.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 50.74
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

1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248
1-(4-propan-2-ylphenoxy)quinolin-1-ium
CID 139742705
1-(1-phenylethyl)pyridin-1-ium-2-carbonitrile
CID 16705534
1,3-bis(1-phenylethyl)benzimidazol-3-ium
CID 72803194
propan-2-ylcyclodecapentaene
CID 123508933
benzene;cumene
CID 157215889
cumene
CID 161227923
4-ethyl-1-(1-phenylethyl)pyridin-1-ium bromide
CID 160870946
cumene;2-methylpropane
CID 90828344
cumene;zinc
CID 159490121
cumene;hydrogen peroxide
CID 21225480
cumene;ethane
CID 54306132

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylethyl)quinolin-1-ium bromide?
The IUPAC name of 1-(1-phenylethyl)quinolin-1-ium bromide (CID 158799424) is 1-(1-phenylethyl)quinolin-1-ium bromide.
What is the SMILES notation for 1-(1-phenylethyl)quinolin-1-ium bromide?
The canonical SMILES for 1-(1-phenylethyl)quinolin-1-ium bromide is CC(c1ccccc1)[n+]1cccc2ccccc21.[Br-].
What is the InChIKey of 1-(1-phenylethyl)quinolin-1-ium bromide?
The InChIKey is ITHGATYKOGMFKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N.BrH/c1-14(15-8-3-2-4-9-15)18-13-7-11-16-10-5-6-12-17(16)18;/h2-14H,1H3;1H/q+1;/p-1.
What are the key properties of 1-(1-phenylethyl)quinolin-1-ium bromide?
1-(1-phenylethyl)quinolin-1-ium bromide has a molecular weight of 314.23 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylethyl)quinolin-1-ium bromide is sourced from PubChem (CID 158799424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).