1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium

C19H18N+ — CID 166502950

IUPAC1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C)c(-c3cccc[n+]3C)c2)c([2H])c1[2H]
InChIInChI=1S/C19H18N/c1-15-11-12-17(16-8-4-3-5-9-16)14-18(15)19-10-6-7-13-20(19)2/h3-14H,1-2H3/q+1/i3D,4D,5D,8D,9D
InChIKeyCGQMIARWGUXXMP-YQYLVRRTSA-N
MW265.39 g/mol
LogP4.15
Rot. Bonds2

About 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium

1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium (PubChem CID 166502950) has the molecular formula C19H18N+ and a molecular weight of 265.39 g/mol. Its IUPAC name is 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
PubChem CID166502950
Molecular FormulaC19H18N+
Molecular Weight265.39 g/mol
Exact Mass265.17
IUPAC Name1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(C)c(-c3cccc[n+]3C)c2)c([2H])c1[2H]
InChIInChI=1S/C19H18N/c1-15-11-12-17(16-8-4-3-5-9-16)14-18(15)19-10-6-7-13-20(19)2/h3-14H,1-2H3/q+1/i3D,4D,5D,8D,9D
InChIKeyCGQMIARWGUXXMP-YQYLVRRTSA-N
XLogP4.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 54.15
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

2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
2-[4-(deuteriomethyl)-2-methyl-5-phenylphenyl]-1-methylpyridin-1-ium
CID 172534733
1-methyl-2-[2-methyl-5-(4H-phenalen-1-yl)phenyl]pyridin-1-ium
CID 153428672
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
4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 177263966
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
1,2,3,4,5-pentadeuterio-6-[4-methyl-3-(trideuteriomethyl)phenyl]benzene
CID 164811957
2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 158240011
1,4-dimethyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 158624944
1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
CID 167365516
1-methyl-2-(1,5,8,9,9,10,10,11,11-nonamethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridin-1-ium
CID 140720316
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium (CID 166502950) is 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium is [2H]c1c([2H])c([2H])c(-c2ccc(C)c(-c3cccc[n+]3C)c2)c([2H])c1[2H].
What is the InChIKey of 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium?
The InChIKey is CGQMIARWGUXXMP-YQYLVRRTSA-N. The full InChI is InChI=1S/C19H18N/c1-15-11-12-17(16-8-4-3-5-9-16)14-18(15)19-10-6-7-13-20(19)2/h3-14H,1-2H3/q+1/i3D,4D,5D,8D,9D.
What are the key properties of 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium?
1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium has a molecular weight of 265.39 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 166502950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).