2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium

C22H26N2+2 — CID 140944473

IUPAC2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
SMILESCc1ccc(-c2c(C)cc(C)c(-c3cccc[n+]3C)[n+]2C)c(C)c1
InChIInChI=1S/C22H26N2/c1-15-10-11-19(16(2)13-15)21-17(3)14-18(4)22(24(21)6)20-9-7-8-12-23(20)5/h7-14H,1-6H3/q+2
InChIKeyHDFFXVGNCQYLHD-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.90
Rot. Bonds2

About 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium

2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium (PubChem CID 140944473) has the molecular formula C22H26N2+2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
PubChem CID140944473
Molecular FormulaC22H26N2+2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
SMILESCc1ccc(-c2c(C)cc(C)c(-c3cccc[n+]3C)[n+]2C)c(C)c1
InChIInChI=1S/C22H26N2/c1-15-10-11-19(16(2)13-15)21-17(3)14-18(4)22(24(21)6)20-9-7-8-12-23(20)5/h7-14H,1-6H3/q+2
InChIKeyHDFFXVGNCQYLHD-UHFFFAOYSA-N
XLogP3.90
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.90
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

3-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881406
4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium;chloromethane;2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 157248189
2-(2,4-dimethylphenyl)-1,3,5-trimethylpyridin-1-ium
CID 18737956
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
4-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)pyridin-1-ium
CID 161128018
1,3,5-trimethyl-2-(2-methylphenyl)-6-(2,4,5-trimethylphenyl)pyridin-1-ium
CID 140944401
1,3,5-trimethyl-2-(2-methylphenyl)-6-(1,4,5-trimethylpyridin-1-ium-2-yl)pyridin-1-ium
CID 140944348
1,3-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;bis(2-(2,3-dimethylphenyl)-1,3-dimethylpyridin-1-ium);2-(2,4-dimethylphenyl)-1,3-dimethylpyridin-1-ium;bis(1-methyl-2-(2,3,6-trimethylphenyl)pyridin-1-ium)
CID 159170568
2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161493951
2-(2,4-dimethylphenyl)-1-methylpyrazin-1-ium
CID 171746802
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
The IUPAC name of 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium (CID 140944473) is 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
The canonical SMILES for 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium is Cc1ccc(-c2c(C)cc(C)c(-c3cccc[n+]3C)[n+]2C)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
The InChIKey is HDFFXVGNCQYLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c1-15-10-11-19(16(2)13-15)21-17(3)14-18(4)22(24(21)6)20-9-7-8-12-23(20)5/h7-14H,1-6H3/q+2.
What are the key properties of 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium?
2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium has a molecular weight of 318.46 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium is sourced from PubChem (CID 140944473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).