4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium

C20H28N+ — CID 3723031

IUPAC4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium
SMILESCCC[n+]1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
InChIInChI=1S/C20H28N/c1-6-12-21-19(15(2)3)13-18(14-20(21)16(4)5)17-10-8-7-9-11-17/h7-11,13-16H,6,12H2,1-5H3/q+1
InChIKeyZMDWLTKRRRXELM-UHFFFAOYSA-N
MW282.45 g/mol
LogP5.30
Rot. Bonds5

About 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium

4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium (PubChem CID 3723031) has the molecular formula C20H28N+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium.

Molecular Properties

Compound Name4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium
PubChem CID3723031
Molecular FormulaC20H28N+
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium
SMILESCCC[n+]1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
InChIInChI=1S/C20H28N/c1-6-12-21-19(15(2)3)13-18(14-20(21)16(4)5)17-10-8-7-9-11-17/h7-11,13-16H,6,12H2,1-5H3/q+1
InChIKeyZMDWLTKRRRXELM-UHFFFAOYSA-N
XLogP5.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 55.30
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

2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
4-phenyl-1,2,6-tri(propan-2-yl)pyridin-1-ium
CID 3707188
4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate
CID 24995233
azane;1,1'-biphenyl;butane
CID 155168826
benzene;bis(1,1'-biphenyl);ethane;octakis(2-methylpropane);naphthalene;propane
CID 158347647
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
1-(1H-imidazol-2-yl)-4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium
CID 10862385
ethane;1,3,5-triphenylbenzene
CID 142123051
1-butyl-3,5-diphenylpyridin-1-ium
CID 71382796
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
1,3,5-triphenylbenzene
CID 158331433

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium?
The IUPAC name of 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium (CID 3723031) is 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium.
What is the SMILES notation for 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium?
The canonical SMILES for 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium is CCC[n+]1c(C(C)C)cc(-c2ccccc2)cc1C(C)C.
What is the InChIKey of 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium?
The InChIKey is ZMDWLTKRRRXELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-6-12-21-19(15(2)3)13-18(14-20(21)16(4)5)17-10-8-7-9-11-17/h7-11,13-16H,6,12H2,1-5H3/q+1.
What are the key properties of 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium?
4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium has a molecular weight of 282.45 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2,6-di(propan-2-yl)-1-propylpyridin-1-ium is sourced from PubChem (CID 3723031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).