5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C24H28N+ — CID 140777883

IUPAC5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2ccc(-c3ccccc3C)[n+](C)c2)cc1)C(C)(C)C
InChIInChI=1S/C24H28N/c1-18-8-6-7-9-22(18)23-15-14-21(17-25(23)5)20-12-10-19(11-13-20)16-24(2,3)4/h6-15,17H,16H2,1-5H3/q+1/i16D2
InChIKeyWIMWECOEGVWLFU-BPPAMHLBSA-N
MW332.51 g/mol
LogP5.74
Rot. Bonds3

About 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777883) has the molecular formula C24H28N+ and a molecular weight of 332.51 g/mol. Its IUPAC name is 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140777883
Molecular FormulaC24H28N+
Molecular Weight332.51 g/mol
Exact Mass332.23
IUPAC Name5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILES[2H]C([2H])(c1ccc(-c2ccc(-c3ccccc3C)[n+](C)c2)cc1)C(C)(C)C
InChIInChI=1S/C24H28N/c1-18-8-6-7-9-22(18)23-15-14-21(17-25(23)5)20-12-10-19(11-13-20)16-24(2,3)4/h6-15,17H,16H2,1-5H3/q+1/i16D2
InChIKeyWIMWECOEGVWLFU-BPPAMHLBSA-N
XLogP5.74
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.74
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-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159361372
5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171043690
5-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-propan-2-ylphenyl)pyridin-1-ium
CID 159467188
1-(1,1-dideuterio-2,2-dimethylpropyl)-4-(4-methylphenyl)benzene
CID 169026227
4-[4-[4-(1,1-dideuterio-2,2,2-trifluoroethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171723757
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methylpyridin-1-ium
CID 164945043
5-(2-deuteriopropan-2-yl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(2,2-dimethylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium
CID 159813023
2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-1,3,5-triazine
CID 58421094
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920629
5-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777927
5-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123794284

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777883) is 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is [2H]C([2H])(c1ccc(-c2ccc(-c3ccccc3C)[n+](C)c2)cc1)C(C)(C)C.
What is the InChIKey of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is WIMWECOEGVWLFU-BPPAMHLBSA-N. The full InChI is InChI=1S/C24H28N/c1-18-8-6-7-9-22(18)23-15-14-21(17-25(23)5)20-12-10-19(11-13-20)16-24(2,3)4/h6-15,17H,16H2,1-5H3/q+1/i16D2.
What are the key properties of 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 332.51 g/mol, XLogP of 5.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).