2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C23H28N+ — CID 162132165

IUPAC2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc2c(C)c(-c3ccc(C([2H])([2H])[2H])c[n+]3C)cc(C(C)(C)C)c2c1
InChIInChI=1S/C23H28N/c1-15-8-10-18-17(3)19(22-11-9-16(2)14-24(22)7)13-21(20(18)12-15)23(4,5)6/h8-14H,1-7H3/q+1/i1D3,2D3
InChIKeyYYJQWBZRXLCTPZ-WFGJKAKNSA-N
MW324.52 g/mol
LogP5.55
Rot. Bonds3

About 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 162132165) has the molecular formula C23H28N+ and a molecular weight of 324.52 g/mol. Its IUPAC name is 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID162132165
Molecular FormulaC23H28N+
Molecular Weight324.52 g/mol
Exact Mass324.26
IUPAC Name2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc2c(C)c(-c3ccc(C([2H])([2H])[2H])c[n+]3C)cc(C(C)(C)C)c2c1
InChIInChI=1S/C23H28N/c1-15-8-10-18-17(3)19(22-11-9-16(2)14-24(22)7)13-21(20(18)12-15)23(4,5)6/h8-14H,1-7H3/q+1/i1D3,2D3
InChIKeyYYJQWBZRXLCTPZ-WFGJKAKNSA-N
XLogP5.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.52
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 167365495
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
8-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-(trideuteriomethyl)quinoline
CID 140917849
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-5,7-bis(trideuteriomethyl)-4-(3,3,3-trifluoropropyl)quinolin-1-ium
CID 167321052
5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155773460
5-tert-butyl-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4,5-ditert-butyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1,4-dimethyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 161270198
1-methyl-2-(2,11,11,12,12-pentamethylchrysen-3-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140940624

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 162132165) is 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc2c(C)c(-c3ccc(C([2H])([2H])[2H])c[n+]3C)cc(C(C)(C)C)c2c1.
What is the InChIKey of 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is YYJQWBZRXLCTPZ-WFGJKAKNSA-N. The full InChI is InChI=1S/C23H28N/c1-15-8-10-18-17(3)19(22-11-9-16(2)14-24(22)7)13-21(20(18)12-15)23(4,5)6/h8-14H,1-7H3/q+1/i1D3,2D3.
What are the key properties of 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 324.52 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 162132165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).