2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane

C28H44NSi+ — CID 167357882

IUPAC2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
SMILESCc1cc(C(C)(C)C2CCCCC2)ccc1-c1ccc(C(C)(C)[Si](C)(C)C)c[n+]1C
InChIInChI=1S/C28H44NSi/c1-21-19-23(27(2,3)22-13-11-10-12-14-22)15-17-25(21)26-18-16-24(20-29(26)6)28(4,5)30(7,8)9/h15-20,22H,10-14H2,1-9H3/q+1
InChIKeyAYYNYXWFGBPSDP-UHFFFAOYSA-N
MW422.75 g/mol
LogP7.50
Rot. Bonds5

About 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane

2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane (PubChem CID 167357882) has the molecular formula C28H44NSi+ and a molecular weight of 422.75 g/mol. Its IUPAC name is 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane.

Molecular Properties

Compound Name2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
PubChem CID167357882
Molecular FormulaC28H44NSi+
Molecular Weight422.75 g/mol
Exact Mass422.32
IUPAC Name2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
SMILESCc1cc(C(C)(C)C2CCCCC2)ccc1-c1ccc(C(C)(C)[Si](C)(C)C)c[n+]1C
InChIInChI=1S/C28H44NSi/c1-21-19-23(27(2,3)22-13-11-10-12-14-22)15-17-25(21)26-18-16-24(20-29(26)6)28(4,5)30(7,8)9/h15-20,22H,10-14H2,1-9H3/q+1
InChIKeyAYYNYXWFGBPSDP-UHFFFAOYSA-N
XLogP7.50
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.75
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-1-ium
CID 167357731
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
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
2-[6-(4-tert-butyl-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357509
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
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-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane?
The IUPAC name of 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane (CID 167357882) is 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane.
What is the SMILES notation for 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane?
The canonical SMILES for 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane is Cc1cc(C(C)(C)C2CCCCC2)ccc1-c1ccc(C(C)(C)[Si](C)(C)C)c[n+]1C.
What is the InChIKey of 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane?
The InChIKey is AYYNYXWFGBPSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44NSi/c1-21-19-23(27(2,3)22-13-11-10-12-14-22)15-17-25(21)26-18-16-24(20-29(26)6)28(4,5)30(7,8)9/h15-20,22H,10-14H2,1-9H3/q+1.
What are the key properties of 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane?
2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane has a molecular weight of 422.75 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(2-cyclohexylpropan-2-yl)-2-methylphenyl]-1-methylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane is sourced from PubChem (CID 167357882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).