2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium

C16H20N+ — CID 166057323

IUPAC2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium
SMILESCc1cc[n+](CCCc2ccccc2)c(C)c1
InChIInChI=1S/C16H20N/c1-14-10-12-17(15(2)13-14)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3/q+1
InChIKeyVBTOIRDTSZSFNK-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.22
Rot. Bonds4

About 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium

2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium (PubChem CID 166057323) has the molecular formula C16H20N+ and a molecular weight of 226.34 g/mol. Its IUPAC name is 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium
PubChem CID166057323
Molecular FormulaC16H20N+
Molecular Weight226.34 g/mol
Exact Mass226.16
IUPAC Name2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium
SMILESCc1cc[n+](CCCc2ccccc2)c(C)c1
InChIInChI=1S/C16H20N/c1-14-10-12-17(15(2)13-14)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3/q+1
InChIKeyVBTOIRDTSZSFNK-UHFFFAOYSA-N
XLogP3.22
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.22
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-[3-[3-(2,4-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-2,4-dimethylpyridin-1-ium
CID 69030208
3-(2,4-dimethylpyridin-1-ium-1-yl)propan-1-ol
CID 68578625
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
1-benzyl-2-dodecyl-4-methylpyridin-1-ium
CID 158180225
2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
CID 24743189
2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
CID 71429960
2,4-dimethyl-1-(3-nitropropyl)pyridin-1-ium perchlorate
CID 44888930
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
3-methyl-2-(2-phenylethyl)isoquinolin-2-ium
CID 3847656
4-methyl-2-(3-phenylpropyl)aniline
CID 67787992
2,4-dimethyl-1-phenylmethoxypyridin-1-ium
CID 3698591
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium?
The IUPAC name of 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium (CID 166057323) is 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium.
What is the SMILES notation for 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium?
The canonical SMILES for 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium is Cc1cc[n+](CCCc2ccccc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium?
The InChIKey is VBTOIRDTSZSFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N/c1-14-10-12-17(15(2)13-14)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12-13H,6,9,11H2,1-2H3/q+1.
What are the key properties of 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium?
2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium has a molecular weight of 226.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(3-phenylpropyl)pyridin-1-ium is sourced from PubChem (CID 166057323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).