2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium

C22H30N+ — CID 167358193

IUPAC2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(-c3ccc(C(C)(C)C)cc3C)[n+](C)c2)CCCC1
InChIInChI=1S/C22H30N/c1-16-14-19(22(2,3)4)11-12-20(16)21-13-10-18(15-23(21)5)17-8-6-7-9-17/h10-15,17H,6-9H2,1-5H3/q+1/i17D
InChIKeyYTZSJZYMSOKAKY-OKWSDYJOSA-N
MW309.50 g/mol
LogP5.44
Rot. Bonds2

About 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium

2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium (PubChem CID 167358193) has the molecular formula C22H30N+ and a molecular weight of 309.50 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
PubChem CID167358193
Molecular FormulaC22H30N+
Molecular Weight309.50 g/mol
Exact Mass309.24
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(-c3ccc(C(C)(C)C)cc3C)[n+](C)c2)CCCC1
InChIInChI=1S/C22H30N/c1-16-14-19(22(2,3)4)11-12-20(16)21-13-10-18(15-23(21)5)17-8-6-7-9-17/h10-15,17H,6-9H2,1-5H3/q+1/i17D
InChIKeyYTZSJZYMSOKAKY-OKWSDYJOSA-N
XLogP5.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 55.44
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)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 167365566
2-(4-tert-butyl-2-methylphenyl)-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357945
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-[4-(2-cyclopentylpropan-2-yl)-2-methylphenyl]-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357626
5-cyclohexyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 156621814
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
CID 167357731
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357882

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium (CID 167358193) is 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium is [2H]C1(c2ccc(-c3ccc(C(C)(C)C)cc3C)[n+](C)c2)CCCC1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium?
The InChIKey is YTZSJZYMSOKAKY-OKWSDYJOSA-N. The full InChI is InChI=1S/C22H30N/c1-16-14-19(22(2,3)4)11-12-20(16)21-13-10-18(15-23(21)5)17-8-6-7-9-17/h10-15,17H,6-9H2,1-5H3/q+1/i17D.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium?
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium has a molecular weight of 309.50 g/mol, XLogP of 5.44, 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)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167358193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).