2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium

C26H35F3N+ — CID 167357731

IUPAC2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
SMILESCc1cc(C(C)(C)C2CCCCC2)ccc1-c1ccc(C(C)(C)C(F)(F)F)c[n+]1C
InChIInChI=1S/C26H35F3N/c1-18-16-20(24(2,3)19-10-8-7-9-11-19)12-14-22(18)23-15-13-21(17-30(23)6)25(4,5)26(27,28)29/h12-17,19H,7-11H2,1-6H3/q+1
InChIKeyGTWBLVCKMLLUEM-UHFFFAOYSA-N
MW418.57 g/mol
LogP7.18
Rot. Bonds4

About 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium

2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium (PubChem CID 167357731) has the molecular formula C26H35F3N+ and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
PubChem CID167357731
Molecular FormulaC26H35F3N+
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
SMILESCc1cc(C(C)(C)C2CCCCC2)ccc1-c1ccc(C(C)(C)C(F)(F)F)c[n+]1C
InChIInChI=1S/C26H35F3N/c1-18-16-20(24(2,3)19-10-8-7-9-11-19)12-14-22(18)23-15-13-21(17-30(23)6)25(4,5)26(27,28)29/h12-17,19H,7-11H2,1-6H3/q+1
InChIKeyGTWBLVCKMLLUEM-UHFFFAOYSA-N
XLogP7.18
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 57.18
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

2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357882
2-[4-(2-cyclopentylpropan-2-yl)-2-methylphenyl]-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357626
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
5-cyclohexyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 156621814
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
2-(4-tert-butyl-2-methylphenyl)-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357945
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium?
The IUPAC name of 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium (CID 167357731) is 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium.
What is the SMILES notation for 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium?
The canonical SMILES for 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium is Cc1cc(C(C)(C)C2CCCCC2)ccc1-c1ccc(C(C)(C)C(F)(F)F)c[n+]1C.
What is the InChIKey of 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium?
The InChIKey is GTWBLVCKMLLUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N/c1-18-16-20(24(2,3)19-10-8-7-9-11-19)12-14-22(18)23-15-13-21(17-30(23)6)25(4,5)26(27,28)29/h12-17,19H,7-11H2,1-6H3/q+1.
What are the key properties of 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium?
2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium has a molecular weight of 418.57 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 167357731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).