2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium

C21H22N+ — CID 123231632

IUPAC2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
SMILESCCc1ccc(-c2cc(-c3ccccc3)cc[n+]2C)c(C)c1
InChIInChI=1S/C21H22N/c1-4-17-10-11-20(16(2)14-17)21-15-19(12-13-22(21)3)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3/q+1
InChIKeyWBZIWOZIVNDUJE-UHFFFAOYSA-N
MW288.41 g/mol
LogP4.72
Rot. Bonds3

About 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium

2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium (PubChem CID 123231632) has the molecular formula C21H22N+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
PubChem CID123231632
Molecular FormulaC21H22N+
Molecular Weight288.41 g/mol
Exact Mass288.17
IUPAC Name2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
SMILESCCc1ccc(-c2cc(-c3ccccc3)cc[n+]2C)c(C)c1
InChIInChI=1S/C21H22N/c1-4-17-10-11-20(16(2)14-17)21-15-19(12-13-22(21)3)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3/q+1
InChIKeyWBZIWOZIVNDUJE-UHFFFAOYSA-N
XLogP4.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.72
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-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-4-phenylpyridin-1-ium
CID 140861421
7-ethyl-3-(4-ethyl-2-methylphenyl)-2-methylisoquinolin-2-ium
CID 170405523
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158140445
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
2-(4-ethyl-2-methylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 123587702
1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 161457382
4-[4-(4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777994
6-ethyl-2-methyl-3-(2-methylphenyl)isoquinolin-2-ium
CID 170527695
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 123974554

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium?
The IUPAC name of 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium (CID 123231632) is 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium.
What is the SMILES notation for 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium?
The canonical SMILES for 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium is CCc1ccc(-c2cc(-c3ccccc3)cc[n+]2C)c(C)c1.
What is the InChIKey of 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium?
The InChIKey is WBZIWOZIVNDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N/c1-4-17-10-11-20(16(2)14-17)21-15-19(12-13-22(21)3)18-8-6-5-7-9-18/h5-15H,4H2,1-3H3/q+1.
What are the key properties of 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium?
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium has a molecular weight of 288.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium is sourced from PubChem (CID 123231632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).