5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

C17H22N+ — CID 155773460

IUPAC5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C17H22N/c1-12(2)15-7-9-17(18(5)11-15)16-8-6-13(3)10-14(16)4/h6-12H,1-5H3/q+1/i1D3,2D3,3D3,12D
InChIKeyJZOWONPXRWWAER-FWDWGVSGSA-N
MW250.43 g/mol
LogP3.92
Rot. Bonds5

About 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium

5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 155773460) has the molecular formula C17H22N+ and a molecular weight of 250.43 g/mol. Its IUPAC name is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID155773460
Molecular FormulaC17H22N+
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)c(C)c1
InChIInChI=1S/C17H22N/c1-12(2)15-7-9-17(18(5)11-15)16-8-6-13(3)10-14(16)4/h6-12H,1-5H3/q+1/i1D3,2D3,3D3,12D
InChIKeyJZOWONPXRWWAER-FWDWGVSGSA-N
XLogP3.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 53.92
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

1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157086075
5-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159401116
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
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
5-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 159433528
5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159456730
2-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 158988048
[5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium-3-yl]-trimethylgermane
CID 166010912
2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[2,5-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;2-[2,5-dimethyl-4-(trideuteriomethyl)phenyl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158175773
1,2-dimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)pyridin-1-ium
CID 159222776
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 162239212

Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium (CID 155773460) is 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2ccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)c(C)c1.
What is the InChIKey of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is JZOWONPXRWWAER-FWDWGVSGSA-N. The full InChI is InChI=1S/C17H22N/c1-12(2)15-7-9-17(18(5)11-15)16-8-6-13(3)10-14(16)4/h6-12H,1-5H3/q+1/i1D3,2D3,3D3,12D.
What are the key properties of 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium?
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 250.43 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 155773460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).