1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium

C16H20N+ — CID 164823768

IUPAC1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H20N/c1-5-14-10-16(17(4)11-13(14)3)15-9-7-6-8-12(15)2/h6-11H,5H2,1-4H3/q+1/i1D3,3D3,5D2
InChIKeyXSRRLMNNYNVXPD-ZSQVNIDUSA-N
MW234.39 g/mol
LogP3.36
Rot. Bonds4

About 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164823768) has the molecular formula C16H20N+ and a molecular weight of 234.39 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID164823768
Molecular FormulaC16H20N+
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C16H20N/c1-5-14-10-16(17(4)11-13(14)3)15-9-7-6-8-12(15)2/h6-11H,5H2,1-4H3/q+1/i1D3,3D3,5D2
InChIKeyXSRRLMNNYNVXPD-ZSQVNIDUSA-N
XLogP3.36
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 53.36
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

5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 157161414
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 159515330
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920629
4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920669
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
4-(1,8-dideuterio-5-methyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 160610617
4-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;bis(4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium)
CID 158574149
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
4-cyclopentyl-1,5-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4,5-bis(trideuteriomethyl)pyridin-1-ium;4-methyl-2-(2-methylphenyl)-5-(1,1,2,2,2-pentadeuterioethyl)pyridine
CID 159923601
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-ethyl-1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 123730706

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium (CID 164823768) is 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccccc2C)cc1C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is XSRRLMNNYNVXPD-ZSQVNIDUSA-N. The full InChI is InChI=1S/C16H20N/c1-5-14-10-16(17(4)11-13(14)3)15-9-7-6-8-12(15)2/h6-11H,5H2,1-4H3/q+1/i1D3,3D3,5D2.
What are the key properties of 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 234.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-4-(1,1,2,2,2-pentadeuterioethyl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164823768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).