1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium

C20H28N+ — CID 164777922

IUPAC1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccccc2C)[n+](C)c1C(C)(CC)CC
InChIInChI=1S/C20H28N/c1-7-20(5,8-2)19-16(4)13-14-18(21(19)6)17-12-10-9-11-15(17)3/h9-14H,7-8H2,1-6H3/q+1/i4D3
InChIKeyQSJJVVJFAZXDKI-GKOSEXJESA-N
MW285.47 g/mol
LogP4.87
Rot. Bonds5

About 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (PubChem CID 164777922) has the molecular formula C20H28N+ and a molecular weight of 285.47 g/mol. Its IUPAC name is 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
PubChem CID164777922
Molecular FormulaC20H28N+
Molecular Weight285.47 g/mol
Exact Mass285.24
IUPAC Name1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2ccccc2C)[n+](C)c1C(C)(CC)CC
InChIInChI=1S/C20H28N/c1-7-20(5,8-2)19-16(4)13-14-18(21(19)6)17-12-10-9-11-15(17)3/h9-14H,7-8H2,1-6H3/q+1/i4D3
InChIKeyQSJJVVJFAZXDKI-GKOSEXJESA-N
XLogP4.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 54.87
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

1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108
1-methyl-5-(2-methylbutan-2-yl)-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 164733744
2-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)pyridin-1-ium
CID 164777855
5-deuterio-1-methyl-4-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 176583827
2-deuterio-4-(3-ethylpentan-3-yl)-1-methyl-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium
CID 164777913
trimethyl-[1-methyl-6-(2-methylphenyl)-2-(trideuteriomethyl)pyridin-1-ium-3-yl]germane
CID 166010923
5-ethyl-1-methyl-2-(2-methylphenyl)-4-(trideuteriomethyl)pyridin-1-ium
CID 164823798
1,3-dimethyl-6-(2-methylphenyl)-2-(2-methylpropyl)pyridin-1-ium
CID 164777978
bis(1,4-dimethyl-5-(2-methylbutan-2-yl)-2-(2-methylphenyl)pyridin-1-ium);1,4-dimethyl-5-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;2-(2,4-dimethylphenyl)-1,4-dimethyl-5-(2-methylbutan-2-yl)pyridin-1-ium
CID 158747889
4,5-ditert-butyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium;1,4-dimethyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(3-methylpentan-3-yl)pyridin-1-ium;1-methyl-5-(3-methylpentan-3-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 158342319
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
2-deuterio-1-methyl-6-(2-methylphenyl)-3,4-bis(trideuteriomethyl)pyridin-1-ium
CID 153464912

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium (CID 164777922) is 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2ccccc2C)[n+](C)c1C(C)(CC)CC.
What is the InChIKey of 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is QSJJVVJFAZXDKI-GKOSEXJESA-N. The full InChI is InChI=1S/C20H28N/c1-7-20(5,8-2)19-16(4)13-14-18(21(19)6)17-12-10-9-11-15(17)3/h9-14H,7-8H2,1-6H3/q+1/i4D3.
What are the key properties of 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 285.47 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methylpentan-3-yl)-6-(2-methylphenyl)-3-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 164777922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).