2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium

C24H36N+ — CID 167365541

IUPAC2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
SMILES[2H]C(c1cc[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c1)(C(C)C)C(C)C
InChIInChI=1S/C24H36N/c1-16(2)23(17(3)4)19-12-13-25(9)22(14-19)21-15-20(24(6,7)8)11-10-18(21)5/h10-17,23H,1-9H3/q+1/i23D
InChIKeyCNAYBJWHBSGCLW-WBQFYUNPSA-N
MW339.57 g/mol
LogP6.18
Rot. Bonds4

About 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium

2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium (PubChem CID 167365541) has the molecular formula C24H36N+ and a molecular weight of 339.57 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
PubChem CID167365541
Molecular FormulaC24H36N+
Molecular Weight339.57 g/mol
Exact Mass339.29
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
SMILES[2H]C(c1cc[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c1)(C(C)C)C(C)C
InChIInChI=1S/C24H36N/c1-16(2)23(17(3)4)19-12-13-25(9)22(14-19)21-15-20(24(6,7)8)11-10-18(21)5/h10-17,23H,1-9H3/q+1/i23D
InChIKeyCNAYBJWHBSGCLW-WBQFYUNPSA-N
XLogP6.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.57
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 159726150
5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365769
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777935
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
[2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 158154791
5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 172534721
[4-tert-butyl-6-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 157377199
2-(5-benzo[b][1]benzoborol-5-yl-2-methylphenyl)-4-tert-butyl-1-methylpyridin-1-ium
CID 170537769
4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 172534755
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
[2-(5-tert-butyl-2-methylphenyl)-5-cyclopentyl-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 160731296

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium (CID 167365541) is 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium is [2H]C(c1cc[n+](C)c(-c2cc(C(C)(C)C)ccc2C)c1)(C(C)C)C(C)C.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
The InChIKey is CNAYBJWHBSGCLW-WBQFYUNPSA-N. The full InChI is InChI=1S/C24H36N/c1-16(2)23(17(3)4)19-12-13-25(9)22(14-19)21-15-20(24(6,7)8)11-10-18(21)5/h10-17,23H,1-9H3/q+1/i23D.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium?
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium has a molecular weight of 339.57 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 167365541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).