2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium

C20H28N+ — CID 159726150

IUPAC2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C20H28N/c1-14(2)16-10-11-21(7)19(13-16)18-9-8-17(12-15(18)3)20(4,5)6/h8-14H,1-7H3/q+1
InChIKeyMHKLDJOVMBGDTL-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.91
Rot. Bonds2

About 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium

2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium (PubChem CID 159726150) has the molecular formula C20H28N+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
PubChem CID159726150
Molecular FormulaC20H28N+
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C(C)C)cc[n+]1C
InChIInChI=1S/C20H28N/c1-14(2)16-10-11-21(7)19(13-16)18-9-8-17(12-15(18)3)20(4,5)6/h8-14H,1-7H3/q+1
InChIKeyMHKLDJOVMBGDTL-UHFFFAOYSA-N
XLogP4.91
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 54.91
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-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 158154791
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
CID 167365541
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-(2-methylpropyl)pyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-4-pentan-3-ylpyridin-1-ium;1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-propan-2-ylphenyl)-4-pentan-3-ylpyridin-1-ium
CID 159842169
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
4-tert-butyl-2-methyl-1-(3-propan-2-ylphenyl)benzene
CID 165380290
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 167358284
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
[2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium-4-yl]-trimethylgermane
CID 157263420
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium (CID 159726150) is 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium is Cc1cc(C(C)(C)C)ccc1-c1cc(C(C)C)cc[n+]1C.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium?
The InChIKey is MHKLDJOVMBGDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-14(2)16-10-11-21(7)19(13-16)18-9-8-17(12-15(18)3)20(4,5)6/h8-14H,1-7H3/q+1.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium?
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium has a molecular weight of 282.45 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 159726150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).