4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium

C20H28N+ — CID 157469927

IUPAC4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(C)c1cc(-c2ccc(C)cc2C)[n+](C)cc1C([2H])([2H])C(C)C
InChIInChI=1S/C20H28N/c1-7-17-12-20(19-9-8-15(4)11-16(19)5)21(6)13-18(17)10-14(2)3/h8-9,11-14H,7,10H2,1-6H3/q+1/i7D2,10D2
InChIKeySHLUNBCMBTUGBG-AQVLYMJBSA-N
MW286.48 g/mol
LogP4.56
Rot. Bonds4

About 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium

4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium (PubChem CID 157469927) has the molecular formula C20H28N+ and a molecular weight of 286.48 g/mol. Its IUPAC name is 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
PubChem CID157469927
Molecular FormulaC20H28N+
Molecular Weight286.48 g/mol
Exact Mass286.25
IUPAC Name4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(C)c1cc(-c2ccc(C)cc2C)[n+](C)cc1C([2H])([2H])C(C)C
InChIInChI=1S/C20H28N/c1-7-17-12-20(19-9-8-15(4)11-16(19)5)21(6)13-18(17)10-14(2)3/h8-9,11-14H,7,10H2,1-6H3/q+1/i7D2,10D2
InChIKeySHLUNBCMBTUGBG-AQVLYMJBSA-N
XLogP4.56
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.48
LogP ≤ 54.56
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)-1,4-dimethyl-5-(2-methylpropyl)pyridin-1-ium
CID 153461119
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
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159752196
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414
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
2-(2,4-dimethylphenyl)-1-methyl-4,5-bis(2-methylbutan-2-yl)pyridin-1-ium
CID 153461096
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161246265
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 123730706
[2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane
CID 160741756
2-(2,4-dimethylphenyl)-1,4-dimethylpyridin-1-ium
CID 123891405
4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920669
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159428964

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium?
The IUPAC name of 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium (CID 157469927) is 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium is [2H]C([2H])(C)c1cc(-c2ccc(C)cc2C)[n+](C)cc1C([2H])([2H])C(C)C.
What is the InChIKey of 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium?
The InChIKey is SHLUNBCMBTUGBG-AQVLYMJBSA-N. The full InChI is InChI=1S/C20H28N/c1-7-17-12-20(19-9-8-15(4)11-16(19)5)21(6)13-18(17)10-14(2)3/h8-9,11-14H,7,10H2,1-6H3/q+1/i7D2,10D2.
What are the key properties of 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium?
4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium has a molecular weight of 286.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dideuterioethyl)-5-(1,1-dideuterio-2-methylpropyl)-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 157469927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).