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

C36H52Cl2N3+3 — CID 157248189

IUPAC4-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
SMILESCCl.CCl.C[n+]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc[n+]1C.Cc1ccc(-c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C20H30N2.C14H16N.2CH3Cl/c1-19(2,3)15-9-11-21(7)17(13-15)18-14-16(20(4,5)6)10-12-22(18)8;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;2*1-2/h9-14H,1-8H3;4-10H,1-3H3;2*1H3/q+2;+1;;
InChIKeyAFIONTSKMXLNOX-UHFFFAOYSA-N
MW597.74 g/mol
LogP8.10
Rot. Bonds2

About 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

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 (PubChem CID 157248189) has the molecular formula C36H52Cl2N3+3 and a molecular weight of 597.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157248189
Molecular FormulaC36H52Cl2N3+3
Molecular Weight597.74 g/mol
Exact Mass596.35
IUPAC Name4-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
SMILESCCl.CCl.C[n+]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc[n+]1C.Cc1ccc(-c2cccc[n+]2C)c(C)c1
InChIInChI=1S/C20H30N2.C14H16N.2CH3Cl/c1-19(2,3)15-9-11-21(7)17(13-15)18-14-16(20(4,5)6)10-12-22(18)8;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;2*1-2/h9-14H,1-8H3;4-10H,1-3H3;2*1H3/q+2;+1;;
InChIKeyAFIONTSKMXLNOX-UHFFFAOYSA-N
XLogP8.10
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
2-(2,4-dimethylphenyl)-1,3,5-trimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 140944473
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
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-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 158154791
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 159726150
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-methyl-4-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164777910
2-(2,4-dimethylphenyl)-1-methylpyrazin-1-ium
CID 171746802

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCl.CCl.C[n+]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc[n+]1C.Cc1ccc(-c2cccc[n+]2C)c(C)c1.
What is the InChIKey of 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?
The InChIKey is AFIONTSKMXLNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2.C14H16N.2CH3Cl/c1-19(2,3)15-9-11-21(7)17(13-15)18-14-16(20(4,5)6)10-12-22(18)8;1-11-7-8-13(12(2)10-11)14-6-4-5-9-15(14)3;2*1-2/h9-14H,1-8H3;4-10H,1-3H3;2*1H3/q+2;+1;;.
What are the key properties of 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?
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 has a molecular weight of 597.74 g/mol, XLogP of 8.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157248189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).