5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium

C26H40N+ — CID 172534721

IUPAC5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1cc(-c2cc(C(C)(C)C)ccc2C)[n+](C)cc1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H40N/c1-18-12-13-20(25(5,6)7)15-21(18)23-14-19(16-24(2,3)4)22(17-27(23)11)26(8,9)10/h12-15,17H,16H2,1-11H3/q+1/i16D2
InChIKeyIECWAZZTFWOXIK-BPPAMHLBSA-N
MW368.63 g/mol
LogP6.67
Rot. Bonds2

About 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium

5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium (PubChem CID 172534721) has the molecular formula C26H40N+ and a molecular weight of 368.63 g/mol. Its IUPAC name is 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
PubChem CID172534721
Molecular FormulaC26H40N+
Molecular Weight368.63 g/mol
Exact Mass368.33
IUPAC Name5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1cc(-c2cc(C(C)(C)C)ccc2C)[n+](C)cc1C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H40N/c1-18-12-13-20(25(5,6)7)15-21(18)23-14-19(16-24(2,3)4)22(17-27(23)11)26(8,9)10/h12-15,17H,16H2,1-11H3/q+1/i16D2
InChIKeyIECWAZZTFWOXIK-BPPAMHLBSA-N
XLogP6.67
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.67
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-tert-butyl-5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4,5-bis(trideuteriomethyl)phenyl]pyridin-1-ium
CID 172534878
[4-tert-butyl-6-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 157377199
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920629
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 167358284
2-[6-(4-tert-butyl-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357509
5-butan-2-yl-2-(5-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365769
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
2-(5-tert-butyl-2-methylphenyl)-4-(3-deuterio-2,4-dimethylpentan-3-yl)-1-methylpyridin-1-ium
CID 167365541
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The IUPAC name of 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium (CID 172534721) is 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium is [2H]C([2H])(c1cc(-c2cc(C(C)(C)C)ccc2C)[n+](C)cc1C(C)(C)C)C(C)(C)C.
What is the InChIKey of 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?
The InChIKey is IECWAZZTFWOXIK-BPPAMHLBSA-N. The full InChI is InChI=1S/C26H40N/c1-18-12-13-20(25(5,6)7)15-21(18)23-14-19(16-24(2,3)4)22(17-27(23)11)26(8,9)10/h12-15,17H,16H2,1-11H3/q+1/i16D2.
What are the key properties of 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium?
5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium has a molecular weight of 368.63 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(5-tert-butyl-2-methylphenyl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 172534721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).