2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium — IUPAC name, SMILES, InChIKey & properties

Name: 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium

2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium (PubChem CID 158903350) has the molecular formula C80H100N5+5 and a molecular weight of 1137.75 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium.

Molecular Properties

Compound Name	2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium
PubChem CID	158903350
Molecular Formula	C80H100N5+5
Molecular Weight	1137.75 g/mol
Exact Mass	1136.83
IUPAC Name	2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium
SMILES	Cc1cc(-c2c(C)cccc2C)[n+](C)cc1C.Cc1ccc(C)c(-c2cc(C)c(C)c[n+]2C)c1.Cc1cccc(-c2c(C)ccc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cccc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(C)ccc2C)cc1C
InChI	InChI=1S/5C16H20N/c21-11-6-7-12(2)15(8-11)16-9-13(3)14(4)10-17(16)5;21-11-7-6-8-12(2)16(11)15-9-13(3)14(4)10-17(15)5;1-11-7-6-8-15(14(11)4)16-12(2)9-10-13(3)17(16)5/h56-10H,1-5H3/q5+1/i4D3;;4D3;;
InChIKey	MVFMIEJLFJQJNH-FPLAPBKOSA-N
XLogP	17.06
TPSA	19.40 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	7
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.75
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Analyze 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium?

The IUPAC name of 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium (CID 158903350) is 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium?

The canonical SMILES for 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium is Cc1cc(-c2c(C)cccc2C)[n+](C)cc1C.Cc1ccc(C)c(-c2cc(C)c(C)c[n+]2C)c1.Cc1cccc(-c2c(C)ccc(C)[n+]2C)c1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cccc2C)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc(C)ccc2C)cc1C.

What is the InChIKey of 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium?

The InChIKey is MVFMIEJLFJQJNH-FPLAPBKOSA-N. The full InChI is InChI=1S/5C16H20N/c2*1-11-6-7-12(2)15(8-11)16-9-13(3)14(4)10-17(16)5;2*1-11-7-6-8-12(2)16(11)15-9-13(3)14(4)10-17(15)5;1-11-7-6-8-15(14(11)4)16-12(2)9-10-13(3)17(16)5/h5*6-10H,1-5H3/q5*+1/i4D3;;4D3;;.

What are the key properties of 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium?

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,3,6-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium is sourced from PubChem (CID 158903350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).