4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine

C82H82N4+2 — CID 158278328

IUPAC4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine
SMILES[2H]C([2H])(C)c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1.[2H]C([2H])([2H])C([2H])(C)Cc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[2H]C([2H])([2H])c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1
InChIInChI=1S/C21H21N.C21H22N.C20H20N.C20H19N/c1-16(2)14-17-8-10-18(11-9-17)20-12-13-22-21(15-20)19-6-4-3-5-7-19;1-4-17-9-7-10-18(14-17)19-12-13-22(3)21(15-19)20-11-6-5-8-16(20)2;1-15-7-6-9-17(13-15)18-11-12-21(3)20(14-18)19-10-5-4-8-16(19)2;1-15(2)16-8-10-17(11-9-16)19-12-13-21-20(14-19)18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3;5-15H,4H2,1-3H3;4-14H,1-3H3;3-15H,1-2H3/q;2*+1;/i1D3,16D;4D2;1D3;1D3,15D
InChIKeyZXAZPWUSOFFJHO-QDPQRMSHSA-N
MW1136.67 g/mol
LogP20.33
Rot. Bonds15

About 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine

4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine (PubChem CID 158278328) has the molecular formula C82H82N4+2 and a molecular weight of 1136.67 g/mol. Its IUPAC name is 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine
PubChem CID158278328
Molecular FormulaC82H82N4+2
Molecular Weight1136.67 g/mol
Exact Mass1135.73
IUPAC Name4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine
SMILES[2H]C([2H])(C)c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1.[2H]C([2H])([2H])C([2H])(C)Cc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[2H]C([2H])([2H])c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1
InChIInChI=1S/C21H21N.C21H22N.C20H20N.C20H19N/c1-16(2)14-17-8-10-18(11-9-17)20-12-13-22-21(15-20)19-6-4-3-5-7-19;1-4-17-9-7-10-18(14-17)19-12-13-22(3)21(15-19)20-11-6-5-8-16(20)2;1-15-7-6-9-17(13-15)18-11-12-21(3)20(14-18)19-10-5-4-8-16(19)2;1-15(2)16-8-10-17(11-9-16)19-12-13-21-20(14-19)18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3;5-15H,4H2,1-3H3;4-14H,1-3H3;3-15H,1-2H3/q;2*+1;/i1D3,16D;4D2;1D3;1D3,15D
InChIKeyZXAZPWUSOFFJHO-QDPQRMSHSA-N
XLogP20.33
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.67
LogP ≤ 520.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine with MolForge

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Related Compounds

5-(1,1-dideuterioethyl)-1-methyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1,4-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159456730
4-[4-(2-deuteriopropan-2-yl)phenyl]-2-phenylpyridine
CID 140831627
4-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(4-ethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(3-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-propan-2-ylphenyl)pyridin-1-ium
CID 161078328
1-methyl-2-(2-methylphenyl)-4-phenyl-5-(trideuteriomethyl)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 158140445
4-[4-fluoro-3-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-(4-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(3-methylphenyl)pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-5-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-5-[3-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-5-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-(3-methyldibenzofuran-4-yl)-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159162171
1-methyl-2-(2-methylphenyl)-4-pyridin-4-ylpyridin-1-ium
CID 58421065
4-[4-(1,1-dideuterio-2-methylpropyl)phenyl]-2-phenylpyridine
CID 166564030
4-(1,8-dideuterio-11-phenyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140861393
4-[3,5-bis(3-deuterio-2,4-dimethylpentan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777935
2-(4-ethyl-2-methylphenyl)-1-methyl-4-phenylpyridin-1-ium
CID 123231632
4-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-3-yl]-2-(2,3,3,3-tetradeuterio-2-methylpropyl)pyrimidine
CID 158344622
2-(2,5-dimethylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-4-(3-methylbutan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158202531

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine?
The IUPAC name of 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine (CID 158278328) is 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine.
What is the SMILES notation for 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine?
The canonical SMILES for 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine is [2H]C([2H])(C)c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1.[2H]C([2H])([2H])C([2H])(C)Cc1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccnc(-c3ccccc3)c2)cc1.[2H]C([2H])([2H])c1cccc(-c2cc[n+](C)c(-c3ccccc3C)c2)c1.
What is the InChIKey of 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine?
The InChIKey is ZXAZPWUSOFFJHO-QDPQRMSHSA-N. The full InChI is InChI=1S/C21H21N.C21H22N.C20H20N.C20H19N/c1-16(2)14-17-8-10-18(11-9-17)20-12-13-22-21(15-20)19-6-4-3-5-7-19;1-4-17-9-7-10-18(14-17)19-12-13-22(3)21(15-19)20-11-6-5-8-16(20)2;1-15-7-6-9-17(13-15)18-11-12-21(3)20(14-18)19-10-5-4-8-16(19)2;1-15(2)16-8-10-17(11-9-16)19-12-13-21-20(14-19)18-6-4-3-5-7-18/h3-13,15-16H,14H2,1-2H3;5-15H,4H2,1-3H3;4-14H,1-3H3;3-15H,1-2H3/q;2*+1;/i1D3,16D;4D2;1D3;1D3,15D.
What are the key properties of 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine?
4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine has a molecular weight of 1136.67 g/mol, XLogP of 20.33, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dideuterioethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[3-(trideuteriomethyl)phenyl]pyridin-1-ium;2-phenyl-4-[4-(2,3,3,3-tetradeuterio-2-methylpropyl)phenyl]pyridine;2-phenyl-4-[4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]pyridine is sourced from PubChem (CID 158278328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).