2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile

C21H27N2+ — CID 167357486

IUPAC2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C#N)c[n+]1C
InChIInChI=1S/C21H27N2/c1-15-12-16(20(2,3)4)8-10-18(15)19-11-9-17(13-23(19)7)21(5,6)14-22/h8-13H,1-7H3/q+1
InChIKeyKDPWZQDTMTYBJJ-UHFFFAOYSA-N
MW307.46 g/mol
LogP4.59
Rot. Bonds2

About 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile

2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile (PubChem CID 167357486) has the molecular formula C21H27N2+ and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
PubChem CID167357486
Molecular FormulaC21H27N2+
Molecular Weight307.46 g/mol
Exact Mass307.22
IUPAC Name2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C#N)c[n+]1C
InChIInChI=1S/C21H27N2/c1-15-12-16(20(2,3)4)8-10-18(15)19-11-9-17(13-23(19)7)21(5,6)14-22/h8-13H,1-7H3/q+1
InChIKeyKDPWZQDTMTYBJJ-UHFFFAOYSA-N
XLogP4.59
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
CID 167358015
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
CID 177074971
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
2-(4-tert-butyl-2-methylphenyl)-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357945
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile (CID 167357486) is 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile is Cc1cc(C(C)(C)C)ccc1-c1ccc(C(C)(C)C#N)c[n+]1C.
What is the InChIKey of 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile?
The InChIKey is KDPWZQDTMTYBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2/c1-15-12-16(20(2,3)4)8-10-18(15)19-11-9-17(13-23(19)7)21(5,6)14-22/h8-13H,1-7H3/q+1.
What are the key properties of 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile?
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile has a molecular weight of 307.46 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 167357486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).