4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium

C21H22N+ — CID 23252346

IUPAC4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H22N/c1-22-14-12-20(13-15-22)21(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15,21H,16-17H2,1H3/q+1
InChIKeyLJHUJTMXFLBHPT-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.08
Rot. Bonds5

About 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium

4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium (PubChem CID 23252346) has the molecular formula C21H22N+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium
PubChem CID23252346
Molecular FormulaC21H22N+
Molecular Weight288.41 g/mol
Exact Mass288.17
IUPAC Name4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium
SMILESC[n+]1ccc(C(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H22N/c1-22-14-12-20(13-15-22)21(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15,21H,16-17H2,1H3/q+1
InChIKeyLJHUJTMXFLBHPT-UHFFFAOYSA-N
XLogP4.08
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.08
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

1,3-diphenylpropan-2-ylbenzene;2-phenylethylbenzene
CID 159042556
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291
1-chloro-4-[3-(4-methylphenyl)-2-phenylpropyl]benzene
CID 91287342
2-(4-chlorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441799
4-[3-(4-aminophenyl)-2-phenylpropyl]aniline
CID 175589044
1-(1-bromo-3-phenylpropan-2-yl)-4-chlorobenzene
CID 79434100
1-phenyltridecan-2-ylbenzene
CID 22919631
1-phenylundecan-2-ylbenzene
CID 22919994
(1R)-1,2-diphenylethanol
CID 1379022
3,4-diphenylbutanenitrile
CID 57019380
1-(2,3-diphenylpropyl)-3-propan-2-ylimidazol-1-ium
CID 87815743
2-(4-fluorophenyl)-N-methyl-3-phenylpropan-1-amine
CID 79441486

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium (CID 23252346) is 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium is C[n+]1ccc(C(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium?
The InChIKey is LJHUJTMXFLBHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N/c1-22-14-12-20(13-15-22)21(16-18-8-4-2-5-9-18)17-19-10-6-3-7-11-19/h2-15,21H,16-17H2,1H3/q+1.
What are the key properties of 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium?
4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium has a molecular weight of 288.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diphenylpropan-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 23252346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).