3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine

C17H23N2+ — CID 169300664

IUPAC3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2C)c(C)n1
InChIInChI=1S/C17H23N2/c1-12-7-9-15(13(2)18-12)16-10-8-14(11-19(16)6)17(3,4)5/h7-11H,1-6H3/q+1/i1D3
InChIKeyNTLVTRLOSQLLCS-FIBGUPNXSA-N
MW258.40 g/mol
LogP3.49
Rot. Bonds2

About 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine

3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine (PubChem CID 169300664) has the molecular formula C17H23N2+ and a molecular weight of 258.40 g/mol. Its IUPAC name is 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine
PubChem CID169300664
Molecular FormulaC17H23N2+
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2C)c(C)n1
InChIInChI=1S/C17H23N2/c1-12-7-9-15(13(2)18-12)16-10-8-14(11-19(16)6)17(3,4)5/h7-11H,1-6H3/q+1/i1D3
InChIKeyNTLVTRLOSQLLCS-FIBGUPNXSA-N
XLogP3.49
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729
7-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-1,3,8-trimethyl-[1]benzofuro[2,3-c]pyridine
CID 167365125
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
2-tert-butyl-4-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-5-methylpyrimidine
CID 169300662
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
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
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
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-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine?
The IUPAC name of 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine (CID 169300664) is 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine.
What is the SMILES notation for 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine?
The canonical SMILES for 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2ccc(C(C)(C)C)c[n+]2C)c(C)n1.
What is the InChIKey of 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine?
The InChIKey is NTLVTRLOSQLLCS-FIBGUPNXSA-N. The full InChI is InChI=1S/C17H23N2/c1-12-7-9-15(13(2)18-12)16-10-8-14(11-19(16)6)17(3,4)5/h7-11H,1-6H3/q+1/i1D3.
What are the key properties of 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine?
3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine has a molecular weight of 258.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-2-methyl-6-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169300664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).