4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C19H26N+ — CID 140878082

IUPAC4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C
InChIInChI=1S/C19H26N/c1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4/h7-14H,1-6H3/q+1/i13D,14D
InChIKeyUVSMVOLVXXMTKQ-FLZZRPEZSA-N
MW270.44 g/mol
LogP4.73
Rot. Bonds3

About 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium

4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140878082) has the molecular formula C19H26N+ and a molecular weight of 270.44 g/mol. Its IUPAC name is 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140878082
Molecular FormulaC19H26N+
Molecular Weight270.44 g/mol
Exact Mass270.22
IUPAC Name4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C
InChIInChI=1S/C19H26N/c1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4/h7-14H,1-6H3/q+1/i13D,14D
InChIKeyUVSMVOLVXXMTKQ-FLZZRPEZSA-N
XLogP4.73
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 54.73
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

4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-di(propan-2-yl)pyridin-1-ium
CID 158409899
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 161072099
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161382763
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-4-propan-2-ylsulfanylpyridin-1-ium
CID 176724383
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830156
5-(2-deuteriopropan-2-yl)-4-(6-fluoronaphthalen-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830033
5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160557022
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
CID 164727662
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
[4-(2-deuteriopropan-2-yl)-6-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-trimethylgermane
CID 166010859
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140878082) is 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C(C)(C)c1cc(-c2ccccc2C)[n+](C)cc1C([2H])(C)C.
What is the InChIKey of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is UVSMVOLVXXMTKQ-FLZZRPEZSA-N. The full InChI is InChI=1S/C19H26N/c1-13(2)17-11-19(16-10-8-7-9-15(16)5)20(6)12-18(17)14(3)4/h7-14H,1-6H3/q+1/i13D,14D.
What are the key properties of 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 270.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140878082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).