2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium

C17H22N+ — CID 169015479

IUPAC2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium
SMILES[2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H22N/c1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4/h6-12H,1-5H3/q+1/i2D3,3D3,4D3,10D,11D,12D
InChIKeyMKZQNSZZHQGCBO-KKTVSWLGSA-N
MW252.44 g/mol
LogP3.78
Rot. Bonds1

About 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium

2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium (PubChem CID 169015479) has the molecular formula C17H22N+ and a molecular weight of 252.44 g/mol. Its IUPAC name is 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium
PubChem CID169015479
Molecular FormulaC17H22N+
Molecular Weight252.44 g/mol
Exact Mass252.25
IUPAC Name2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium
SMILES[2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C17H22N/c1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4/h6-12H,1-5H3/q+1/i2D3,3D3,4D3,10D,11D,12D
InChIKeyMKZQNSZZHQGCBO-KKTVSWLGSA-N
XLogP3.78
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.44
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium with MolForge

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Related Compounds

2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
CID 154615503
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 164777913
4-tert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 59773314
5-deuterio-1-methyl-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 176583827
5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-2-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium
CID 169015319
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
5-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123794284
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404904

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium (CID 169015479) is 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium is [2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
The InChIKey is MKZQNSZZHQGCBO-KKTVSWLGSA-N. The full InChI is InChI=1S/C17H22N/c1-13-8-6-7-9-15(13)16-11-10-14(12-18(16)5)17(2,3)4/h6-12H,1-5H3/q+1/i2D3,3D3,4D3,10D,11D,12D.
What are the key properties of 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium?
2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium has a molecular weight of 252.44 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 169015479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).