2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium

C16H20N+ — CID 154615503

IUPAC2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
SMILES[2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C)C
InChIInChI=1S/C16H20N/c1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h5-12H,1-4H3/q+1/i9D,10D,11D
InChIKeyMPGUVOJJHXUHRB-GGEDAXSYSA-N
MW229.36 g/mol
LogP3.61
Rot. Bonds2

About 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium

2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium (PubChem CID 154615503) has the molecular formula C16H20N+ and a molecular weight of 229.36 g/mol. Its IUPAC name is 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
PubChem CID154615503
Molecular FormulaC16H20N+
Molecular Weight229.36 g/mol
Exact Mass229.18
IUPAC Name2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
SMILES[2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C)C
InChIInChI=1S/C16H20N/c1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h5-12H,1-4H3/q+1/i9D,10D,11D
InChIKeyMPGUVOJJHXUHRB-GGEDAXSYSA-N
XLogP3.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.61
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

2,4,5-trideuterio-3-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 169015479
1,4-dimethyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;1,5-dimethyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium;2,3,5-trideuterio-1,4-dimethyl-6-(2,3,4,5-tetradeuterio-6-methylphenyl)pyridin-1-ium;2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium
CID 161252485
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123488433
4,5-bis(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140878082
7-methyl-6-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123573310
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
trimethyl-[1-methyl-6-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium-3-yl]silane
CID 167365037
2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 164777913
4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777935
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
CID 164727662
5-(2-deuteriopropan-2-yl)-4-[6-(2-deuteriopropan-2-yl)naphthalen-2-yl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140830156

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?
The IUPAC name of 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium (CID 154615503) is 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium is [2H]c1c([2H])c(-c2ccccc2C)[n+](C)c([2H])c1C(C)C.
What is the InChIKey of 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?
The InChIKey is MPGUVOJJHXUHRB-GGEDAXSYSA-N. The full InChI is InChI=1S/C16H20N/c1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3/h5-12H,1-4H3/q+1/i9D,10D,11D.
What are the key properties of 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium?
2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium has a molecular weight of 229.36 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trideuterio-1-methyl-6-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 154615503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).