1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium

C48H60N3+3 — CID 158830000

IUPAC1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c(C)c(C)c(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1c(C)cc(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2ccccc2C)[n+](C)c1C
InChIInChI=1S/C17H22N.C16H20N.C15H18N/c1-11-9-7-8-10-16(11)17-14(4)12(2)13(3)15(5)18(17)6;1-11-8-6-7-9-15(11)16-10-12(2)13(3)14(4)17(16)5;1-11-9-10-15(16(4)13(11)3)14-8-6-5-7-12(14)2/h7-10H,1-6H3;6-10H,1-5H3;5-10H,1-4H3/q3*+1/i2*3D3;1D3
InChIKeyNMQJFJJZYIYOOE-HZKCAWAESA-N
MW688.08 g/mol
LogP10.24
Rot. Bonds6

About 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium

1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158830000) has the molecular formula C48H60N3+3 and a molecular weight of 688.08 g/mol. Its IUPAC name is 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
PubChem CID158830000
Molecular FormulaC48H60N3+3
Molecular Weight688.08 g/mol
Exact Mass687.53
IUPAC Name1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c(C)c(C)c(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1c(C)cc(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2ccccc2C)[n+](C)c1C
InChIInChI=1S/C17H22N.C16H20N.C15H18N/c1-11-9-7-8-10-16(11)17-14(4)12(2)13(3)15(5)18(17)6;1-11-8-6-7-9-15(11)16-10-12(2)13(3)14(4)17(16)5;1-11-9-10-15(16(4)13(11)3)14-8-6-5-7-12(14)2/h7-10H,1-6H3;6-10H,1-5H3;5-10H,1-4H3/q3*+1/i2*3D3;1D3
InChIKeyNMQJFJJZYIYOOE-HZKCAWAESA-N
XLogP10.24
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.08
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

2-[2,3-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium;1-methyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;1,2,3,4-tetramethyl-6-(2-methylphenyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 158922919
5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4-dimethyl-6-(2-methylphenyl)-2,3-bis(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(2-methylphenyl)-6-(trideuteriomethyl)pyridin-1-ium;1,3,4-trimethyl-2-(2-methylphenyl)-5,6-bis(trideuteriomethyl)pyridin-1-ium
CID 157196501
6-(2,5-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,6-dimethylphenyl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;6-(2,5-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium);1,2,5-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 160668521
1,6-dimethyl-2-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 158964747
1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;2-(2,3-dimethylphenyl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;1,2,3-trimethyl-6-(2-methylphenyl)pyridin-1-ium;1,3,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2-methylphenyl)pyridin-1-ium
CID 163765512
6-(2,3-dimethylphenyl)-1-methyl-2,3-bis(trideuteriomethyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium;bis(2-(2,5-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium);bis(2-(2,6-dimethylphenyl)-1,4,6-trimethylpyridin-1-ium);6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;bis(1,3,4,6-tetramethyl-2-(2-methylphenyl)pyridin-1-ium);1,2,4-trimethyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158893787
trimethyl-[1-methyl-6-(2-methylphenyl)-2-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 166010923
6-(2,3-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;6-(2,4-dimethylphenyl)-1,2,3-trimethylpyridin-1-ium;1-methyl-6-[2-methyl-3-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium;1-methyl-6-[2-methyl-4-(trideuteriomethyl)phenyl]-2,3-bis(trideuteriomethyl)pyridin-1-ium
CID 158020080
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912
1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 164777922
1-methyl-2-(2,3,4-trimethylphenyl)pyridin-1-ium;1-methyl-2-(2,3,5-trimethylphenyl)pyridin-1-ium;1,2,3,4-tetramethyl-6-(2-methylphenyl)pyridin-1-ium;1,2,3,5-tetramethyl-6-(2-methylphenyl)pyridin-1-ium;1,3,4,5-tetramethyl-2-(2-methylphenyl)pyridin-1-ium;1,3,4,6-tetramethyl-2-(2-methylphenyl)pyridin-1-ium
CID 158654153
1-methyl-2-[1-methyl-6-(2-methylphenyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 140944469

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (CID 158830000) is 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c(C)c(C)c(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1c(C)cc(-c2ccccc2C)[n+](C)c1C.[2H]C([2H])([2H])c1ccc(-c2ccccc2C)[n+](C)c1C.
What is the InChIKey of 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is NMQJFJJZYIYOOE-HZKCAWAESA-N. The full InChI is InChI=1S/C17H22N.C16H20N.C15H18N/c1-11-9-7-8-10-16(11)17-14(4)12(2)13(3)15(5)18(17)6;1-11-8-6-7-9-15(11)16-10-12(2)13(3)14(4)17(16)5;1-11-9-10-15(16(4)13(11)3)14-8-6-5-7-12(14)2/h7-10H,1-6H3;6-10H,1-5H3;5-10H,1-4H3/q3*+1/i2*3D3;1D3.
What are the key properties of 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 688.08 g/mol, XLogP of 10.24, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4,5-tetramethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium;1,2,4-trimethyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158830000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).