2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium

C20H20N+ — CID 172534733

IUPAC2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
SMILES[2H]Cc1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C20H20N/c1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17/h4-14H,1-3H3/q+1/i1D
InChIKeyPZKCJGLQLWIUBS-MICDWDOJSA-N
MW275.39 g/mol
LogP4.46
Rot. Bonds3

About 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium

2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium (PubChem CID 172534733) has the molecular formula C20H20N+ and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
PubChem CID172534733
Molecular FormulaC20H20N+
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Name2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
SMILES[2H]Cc1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1
InChIInChI=1S/C20H20N/c1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17/h4-14H,1-3H3/q+1/i1D
InChIKeyPZKCJGLQLWIUBS-MICDWDOJSA-N
XLogP4.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.46
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-5-phenyl-4-(trideuteriomethyl)phenyl]-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920657
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159567279
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1,4-dimethyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159428964
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159428965
1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-(1,4,4-trimethylcyclohexyl)pyridin-1-ium
CID 176865281
2-(2,4-dimethyl-5-phenylphenyl)-1,4,5-trimethylpyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 160952437
4,5-bis(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethyl-5-phenylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159939402
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
1,5-dimethyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,5-dimethyl-4-phenylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)pyridin-1-ium
CID 159214991
1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenylpyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
CID 161457382
2-[5-(3,3-dimethylspiro[1-benzofuran-2,1'-cyclopentane]-6-yl)-2-methyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 140899414
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140920631

Frequently Asked Questions

What is the IUPAC name of 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium (CID 172534733) is 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium is [2H]Cc1cc(C)c(-c2cccc[n+]2C)cc1-c1ccccc1.
What is the InChIKey of 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium?
The InChIKey is PZKCJGLQLWIUBS-MICDWDOJSA-N. The full InChI is InChI=1S/C20H20N/c1-15-13-16(2)19(20-11-7-8-12-21(20)3)14-18(15)17-9-5-4-6-10-17/h4-14H,1-3H3/q+1/i1D.
What are the key properties of 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium?
2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium has a molecular weight of 275.39 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 172534733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).