5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C78H96N5+5 — CID 157420433

IUPAC5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
SMILESCCc1ccc[n+](C)c1-c1ccccc1C.Cc1ccccc1-c1c(C(C)C)ccc[n+]1C.Cc1ccccc1-c1cc(C(C)C)cc[n+]1C.[2H]C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1
InChIInChI=1S/3C16H20N.2C15H18N/c1-12(2)14-10-7-11-17(4)16(14)15-9-6-5-8-13(15)3;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-4-13-9-7-11-16(3)15(13)14-10-6-5-8-12(14)2;1-4-13-9-10-15(16(3)11-13)14-8-6-5-7-12(14)2/h3*5-12H,1-4H3;2*5-11H,4H2,1-3H3/q5*+1/i;;1D3,12D;;4D2
InChIKeyZXMGBYNRJIBTSK-USZKXFCMSA-N
MW1109.70 g/mol
LogP16.93
Rot. Bonds11

About 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 157420433) has the molecular formula C78H96N5+5 and a molecular weight of 1109.70 g/mol. Its IUPAC name is 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
PubChem CID157420433
Molecular FormulaC78H96N5+5
Molecular Weight1109.70 g/mol
Exact Mass1108.80
IUPAC Name5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
SMILESCCc1ccc[n+](C)c1-c1ccccc1C.Cc1ccccc1-c1c(C(C)C)ccc[n+]1C.Cc1ccccc1-c1cc(C(C)C)cc[n+]1C.[2H]C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1
InChIInChI=1S/3C16H20N.2C15H18N/c1-12(2)14-10-7-11-17(4)16(14)15-9-6-5-8-13(15)3;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-4-13-9-7-11-16(3)15(13)14-10-6-5-8-12(14)2;1-4-13-9-10-15(16(3)11-13)14-8-6-5-7-12(14)2/h3*5-12H,1-4H3;2*5-11H,4H2,1-3H3/q5*+1/i;;1D3,12D;;4D2
InChIKeyZXMGBYNRJIBTSK-USZKXFCMSA-N
XLogP16.93
TPSA19.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.70
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium with MolForge

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Related Compounds

3-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 160691378
3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-phenyl-5-propan-2-ylpyridin-1-ium
CID 159913416
4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157088758
5-(2-deuteriopropan-2-yl)-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;4-ethyl-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;5-ethyl-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium;1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 158916874
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-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-cyclopentyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 159268416
5-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;methane;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159401116
5-(2-deuteriopropan-2-yl)-2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-[4-(2-deuteriopropan-2-yl)-2-methylphenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 159433528
4-(2-deuteriopropan-2-yl)-5-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;4-ethyl-1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3,5-bis(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 158309852
5-(1,1-dideuterioethyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,2,2,2-pentadeuterioethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157086075
5-(1,1-dideuterioethyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-ethyl-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 159515330
4,5-bis(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;5-(2-deuteriopropan-2-yl)-1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-4,5-bis(2,2-dimethylpropyl)-1-methylpyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 162239212

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?
The IUPAC name of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 157420433) is 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.
What is the SMILES notation for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?
The canonical SMILES for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is CCc1ccc[n+](C)c1-c1ccccc1C.Cc1ccccc1-c1c(C(C)C)ccc[n+]1C.Cc1ccccc1-c1cc(C(C)C)cc[n+]1C.[2H]C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1.[2H]C([2H])([2H])C([2H])(C)c1ccc(-c2ccccc2C)[n+](C)c1.
What is the InChIKey of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?
The InChIKey is ZXMGBYNRJIBTSK-USZKXFCMSA-N. The full InChI is InChI=1S/3C16H20N.2C15H18N/c1-12(2)14-10-7-11-17(4)16(14)15-9-6-5-8-13(15)3;1-12(2)14-9-10-17(4)16(11-14)15-8-6-5-7-13(15)3;1-12(2)14-9-10-16(17(4)11-14)15-8-6-5-7-13(15)3;1-4-13-9-7-11-16(3)15(13)14-10-6-5-8-12(14)2;1-4-13-9-10-15(16(3)11-13)14-8-6-5-7-12(14)2/h3*5-12H,1-4H3;2*5-11H,4H2,1-3H3/q5*+1/i;;1D3,12D;;4D2.
What are the key properties of 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?
5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 1109.70 g/mol, XLogP of 16.93, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dideuterioethyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;3-ethyl-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-propan-2-ylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 157420433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).