2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile

C21H24N3+ — CID 167358214

IUPAC2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)ccc1-c1ccc(C(C)(C)C#N)c[n+]1C
InChIInChI=1S/C21H24N3/c1-15-11-16(20(2,3)13-22)7-9-18(15)19-10-8-17(12-24(19)6)21(4,5)14-23/h7-12H,1-6H3/q+1
InChIKeyNYHQHSQQLLOXPN-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.09
Rot. Bonds3

About 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile

2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile (PubChem CID 167358214) has the molecular formula C21H24N3+ and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
PubChem CID167358214
Molecular FormulaC21H24N3+
Molecular Weight318.44 g/mol
Exact Mass318.20
IUPAC Name2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
SMILESCc1cc(C(C)(C)C#N)ccc1-c1ccc(C(C)(C)C#N)c[n+]1C
InChIInChI=1S/C21H24N3/c1-15-11-16(20(2,3)13-22)7-9-18(15)19-10-8-17(12-24(19)6)21(4,5)14-23/h7-12H,1-6H3/q+1
InChIKeyNYHQHSQQLLOXPN-UHFFFAOYSA-N
XLogP4.09
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
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
4-(1,5-dimethylpyridin-1-ium-2-yl)-3-methylbenzonitrile
CID 177271047
2-(4-chloro-3-methylphenyl)-2-methylpropanenitrile
CID 69098681
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
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357882
2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
CID 167357731
1-methyl-5-(3-methylpentan-3-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 153461108

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile (CID 167358214) is 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile is Cc1cc(C(C)(C)C#N)ccc1-c1ccc(C(C)(C)C#N)c[n+]1C.
What is the InChIKey of 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile?
The InChIKey is NYHQHSQQLLOXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3/c1-15-11-16(20(2,3)13-22)7-9-18(15)19-10-8-17(12-24(19)6)21(4,5)14-23/h7-12H,1-6H3/q+1.
What are the key properties of 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile?
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile has a molecular weight of 318.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile is sourced from PubChem (CID 167358214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).