2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium

C21H20N+ — CID 174148807

IUPAC2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium
SMILESC=Cc1ccc(-c2ccccc2)cc1-c1cc(C)cc[n+]1C
InChIInChI=1S/C21H20N/c1-4-17-10-11-19(18-8-6-5-7-9-18)15-20(17)21-14-16(2)12-13-22(21)3/h4-15H,1H2,2-3H3/q+1
InChIKeyBQUGRTKFABKOKB-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.80
Rot. Bonds3

About 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium

2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium (PubChem CID 174148807) has the molecular formula C21H20N+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium
PubChem CID174148807
Molecular FormulaC21H20N+
Molecular Weight286.40 g/mol
Exact Mass286.16
IUPAC Name2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium
SMILESC=Cc1ccc(-c2ccccc2)cc1-c1cc(C)cc[n+]1C
InChIInChI=1S/C21H20N/c1-4-17-10-11-19(18-8-6-5-7-9-18)15-20(17)21-14-16(2)12-13-22(21)3/h4-15H,1H2,2-3H3/q+1
InChIKeyBQUGRTKFABKOKB-UHFFFAOYSA-N
XLogP4.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium (CID 174148807) is 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium is C=Cc1ccc(-c2ccccc2)cc1-c1cc(C)cc[n+]1C.
What is the InChIKey of 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium?
The InChIKey is BQUGRTKFABKOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N/c1-4-17-10-11-19(18-8-6-5-7-9-18)15-20(17)21-14-16(2)12-13-22(21)3/h4-15H,1H2,2-3H3/q+1.
What are the key properties of 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium?
2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium has a molecular weight of 286.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenyl-5-phenylphenyl)-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 174148807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).