4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

C32H44N+ — CID 172534755

IUPAC4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C(C)(C)C)cc[n+]2C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C32H44N/c1-21-15-22(2)28(29-19-24(30(3,4)5)13-14-33(29)12)20-27(21)23-16-25(31(6,7)8)18-26(17-23)32(9,10)11/h13-20H,1-12H3/q+1/i1D3
InChIKeyIPOSXFZXRFQHIR-FIBGUPNXSA-N
MW445.73 g/mol
LogP8.35
Rot. Bonds3

About 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium

4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (PubChem CID 172534755) has the molecular formula C32H44N+ and a molecular weight of 445.73 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
PubChem CID172534755
Molecular FormulaC32H44N+
Molecular Weight445.73 g/mol
Exact Mass445.37
IUPAC Name4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C(C)(C)C)cc[n+]2C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C32H44N/c1-21-15-22(2)28(29-19-24(30(3,4)5)13-14-33(29)12)20-27(21)23-16-25(31(6,7)8)18-26(17-23)32(9,10)11/h13-20H,1-12H3/q+1/i1D3
InChIKeyIPOSXFZXRFQHIR-FIBGUPNXSA-N
XLogP8.35
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.73
LogP ≤ 58.35
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-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-(trideuteriomethyl)phenyl]-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 172534880
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
3-[4-methyl-5-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]-5-(trifluoromethyl)benzonitrile
CID 172534999
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
CID 176865281
2-[2,4-dimethyl-5-(4-methylphenyl)phenyl]-1,4-dimethylpyridin-1-ium
CID 140920741
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
5-(1,1-dideuterio-2,2-dimethylpropyl)-1,4-dimethyl-2-[2-methyl-5-(4-methylphenyl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 163527251
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
8-[2-[3,5-bis[2-[4-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methyl-2-phenylphenyl]phenyl]phenyl]phenyl]-2-tert-butyl-9-phenyl-6H-pyrido[2,1-a]isoindol-5-ium
CID 162483996
[2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 158154791

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium (CID 172534755) is 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C(C)(C)C)cc[n+]2C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
The InChIKey is IPOSXFZXRFQHIR-FIBGUPNXSA-N. The full InChI is InChI=1S/C32H44N/c1-21-15-22(2)28(29-19-24(30(3,4)5)13-14-33(29)12)20-27(21)23-16-25(31(6,7)8)18-26(17-23)32(9,10)11/h13-20H,1-12H3/q+1/i1D3.
What are the key properties of 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium?
4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium has a molecular weight of 445.73 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-(3,5-ditert-butylphenyl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 172534755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).