2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium

C25H36N+ — CID 167357472

IUPAC2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(-c3ccc(C(C)(C)C)cc3C)[n+](C)c2)CCC(C)(C)CC1
InChIInChI=1S/C25H36N/c1-18-16-21(24(2,3)4)9-10-22(18)23-11-8-20(17-26(23)7)19-12-14-25(5,6)15-13-19/h8-11,16-17,19H,12-15H2,1-7H3/q+1/i19D
InChIKeyFAAHVXHTILLDTK-YUIGOLOMSA-N
MW351.58 g/mol
LogP6.47
Rot. Bonds2

About 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium

2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium (PubChem CID 167357472) has the molecular formula C25H36N+ and a molecular weight of 351.58 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
PubChem CID167357472
Molecular FormulaC25H36N+
Molecular Weight351.58 g/mol
Exact Mass351.29
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
SMILES[2H]C1(c2ccc(-c3ccc(C(C)(C)C)cc3C)[n+](C)c2)CCC(C)(C)CC1
InChIInChI=1S/C25H36N/c1-18-16-21(24(2,3)4)9-10-22(18)23-11-8-20(17-26(23)7)19-12-14-25(5,6)15-13-19/h8-11,16-17,19H,12-15H2,1-7H3/q+1/i19D
InChIKeyFAAHVXHTILLDTK-YUIGOLOMSA-N
XLogP6.47
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 56.47
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-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
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
5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 167365566
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
2-[4-(2-cyclopentylpropan-2-yl)-2-methylphenyl]-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357626
5-cyclopentyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167357792
4-(1-deuterio-4,4-dimethylcyclohexyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 176617904
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
5-cyclohexyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 156621814
5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium
CID 167358019
5-cyclohexyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167358000

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium (CID 167357472) is 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium is [2H]C1(c2ccc(-c3ccc(C(C)(C)C)cc3C)[n+](C)c2)CCC(C)(C)CC1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium?
The InChIKey is FAAHVXHTILLDTK-YUIGOLOMSA-N. The full InChI is InChI=1S/C25H36N/c1-18-16-21(24(2,3)4)9-10-22(18)23-11-8-20(17-26(23)7)19-12-14-25(5,6)15-13-19/h8-11,16-17,19H,12-15H2,1-7H3/q+1/i19D.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium?
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium has a molecular weight of 351.58 g/mol, XLogP of 6.47, 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-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167357472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).