4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium

C20H28N+ — CID 164727662

IUPAC4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
SMILESCc1ccccc1-c1cc(C(C)(C)C)c(C(C)C)c[n+]1C
InChIInChI=1S/C20H28N/c1-14(2)17-13-21(7)19(12-18(17)20(4,5)6)16-11-9-8-10-15(16)3/h8-14H,1-7H3/q+1
InChIKeyLZICTSHGYFUQOJ-UHFFFAOYSA-N
MW282.45 g/mol
LogP4.91
Rot. Bonds2

About 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium

4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium (PubChem CID 164727662) has the molecular formula C20H28N+ and a molecular weight of 282.45 g/mol. Its IUPAC name is 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
PubChem CID164727662
Molecular FormulaC20H28N+
Molecular Weight282.45 g/mol
Exact Mass282.22
IUPAC Name4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
SMILESCc1ccccc1-c1cc(C(C)(C)C)c(C(C)C)c[n+]1C
InChIInChI=1S/C20H28N/c1-14(2)17-13-21(7)19(12-18(17)20(4,5)6)16-11-9-8-10-15(16)3/h8-14H,1-7H3/q+1
InChIKeyLZICTSHGYFUQOJ-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

4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium
CID 158409899
1-methyl-5-(2-methylbutan-2-yl)-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164733744
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium
CID 167357505
[4-(3-ethyl-3-methylpentan-2-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-trimethylsilane
CID 167365261
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium
CID 176724383
5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830156
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 167358284
2,6,6-trimethyl-3-(2-methylphenyl)-5,7-dihydrocyclopenta[c]pyridin-2-ium
CID 170685276
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium (CID 164727662) is 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium is Cc1ccccc1-c1cc(C(C)(C)C)c(C(C)C)c[n+]1C.
What is the InChIKey of 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
The InChIKey is LZICTSHGYFUQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N/c1-14(2)17-13-21(7)19(12-18(17)20(4,5)6)16-11-9-8-10-15(16)3/h8-14H,1-7H3/q+1.
What are the key properties of 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium?
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-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 4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 164727662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).