5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium

C21H28N+ — CID 177074933

IUPAC5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
SMILES[2H]C1([2H])CCC([2H])([2H])c2cc(-c3ccc(C(C)(C)C)c[n+]3C)c(C)cc21
InChIInChI=1S/C21H28N/c1-15-12-16-8-6-7-9-17(16)13-19(15)20-11-10-18(14-22(20)5)21(2,3)4/h10-14H,6-9H2,1-5H3/q+1/i8D2,9D2
InChIKeySFFGBYPLJHVOOI-LZMSFWOYSA-N
MW298.49 g/mol
LogP4.66
Rot. Bonds1

About 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium

5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium (PubChem CID 177074933) has the molecular formula C21H28N+ and a molecular weight of 298.49 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
PubChem CID177074933
Molecular FormulaC21H28N+
Molecular Weight298.49 g/mol
Exact Mass298.25
IUPAC Name5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
SMILES[2H]C1([2H])CCC([2H])([2H])c2cc(-c3ccc(C(C)(C)C)c[n+]3C)c(C)cc21
InChIInChI=1S/C21H28N/c1-15-12-16-8-6-7-9-17(16)13-19(15)20-11-10-18(14-22(20)5)21(2,3)4/h10-14H,6-9H2,1-5H3/q+1/i8D2,9D2
InChIKeySFFGBYPLJHVOOI-LZMSFWOYSA-N
XLogP4.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.66
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-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
1-methyl-5-(2-methylpropyl)-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074958
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-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
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
1-methyl-2-(6-methyl-2,3-dihydro-1H-inden-5-yl)-5-propan-2-ylpyridin-1-ium
CID 177074930
1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
CID 167358015
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium (CID 177074933) is 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium is [2H]C1([2H])CCC([2H])([2H])c2cc(-c3ccc(C(C)(C)C)c[n+]3C)c(C)cc21.
What is the InChIKey of 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?
The InChIKey is SFFGBYPLJHVOOI-LZMSFWOYSA-N. The full InChI is InChI=1S/C21H28N/c1-15-12-16-8-6-7-9-17(16)13-19(15)20-11-10-18(14-22(20)5)21(2,3)4/h10-14H,6-9H2,1-5H3/q+1/i8D2,9D2.
What are the key properties of 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium?
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium has a molecular weight of 298.49 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium is sourced from PubChem (CID 177074933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).