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

C17H22N+ — CID 169015319

IUPAC5-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)c(C)c1[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/i2D3,3D3,4D3,6D,7D,8D,9D
InChIKeyMKZQNSZZHQGCBO-AMMHPYCYSA-N
MW253.45 g/mol
LogP3.78
Rot. Bonds1

About 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

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 (PubChem CID 169015319) has the molecular formula C17H22N+ and a molecular weight of 253.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID169015319
Molecular FormulaC17H22N+
Molecular Weight253.45 g/mol
Exact Mass253.26
IUPAC Name5-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)c(C)c1[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/i2D3,3D3,4D3,6D,7D,8D,9D
InChIKeyMKZQNSZZHQGCBO-AMMHPYCYSA-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 ≤ 500253.45
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 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 with MolForge

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Related Compounds

5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729
3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine
CID 169300664
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
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
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 177270944
2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine
CID 169300662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c[n+]2C)c(C)c1[2H].
What is the InChIKey of 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?
The InChIKey is MKZQNSZZHQGCBO-AMMHPYCYSA-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/i2D3,3D3,4D3,6D,7D,8D,9D.
What are the key properties of 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?
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 has a molecular weight of 253.45 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 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 is sourced from PubChem (CID 169015319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).