5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C23H34N+ — CID 155760219

IUPAC5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C(C)(C)CC)c(C(C)(C)C)c[n+]2C)c(C)c1
InChIInChI=1S/C23H34N/c1-10-23(7,8)19-14-21(18-12-11-16(2)13-17(18)3)24(9)15-20(19)22(4,5)6/h11-15H,10H2,1-9H3/q+1/i2D3
InChIKeyLJWGUAKXOUJQQN-BMSJAHLVSA-N
MW327.55 g/mol
LogP5.78
Rot. Bonds4

About 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 155760219) has the molecular formula C23H34N+ and a molecular weight of 327.55 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID155760219
Molecular FormulaC23H34N+
Molecular Weight327.55 g/mol
Exact Mass327.29
IUPAC Name5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C(C)(C)CC)c(C(C)(C)C)c[n+]2C)c(C)c1
InChIInChI=1S/C23H34N/c1-10-23(7,8)19-14-21(18-12-11-16(2)13-17(18)3)24(9)15-20(19)22(4,5)6/h11-15H,10H2,1-9H3/q+1/i2D3
InChIKeyLJWGUAKXOUJQQN-BMSJAHLVSA-N
XLogP5.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.55
LogP ≤ 55.78
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-(2,4-dimethylphenyl)-1-methyl-4,5-bis(2-methylbutan-2-yl)pyridin-1-ium
CID 153461096
bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium
CID 158747889
4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158342319
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161270198
1-methyl-5-(2-methylbutan-2-yl)-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164733744
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium;4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-4,5-bis(2-methylpropyl)pyridin-1-ium
CID 163433458
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
trimethyl-[1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-4-yl]germane
CID 166010836

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 155760219) is 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2cc(C(C)(C)CC)c(C(C)(C)C)c[n+]2C)c(C)c1.
What is the InChIKey of 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is LJWGUAKXOUJQQN-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H34N/c1-10-23(7,8)19-14-21(18-12-11-16(2)13-17(18)3)24(9)15-20(19)22(4,5)6/h11-15H,10H2,1-9H3/q+1/i2D3.
What are the key properties of 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 327.55 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 155760219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).