5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium

C27H40N+ — CID 167358217

IUPAC5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C2CCCCC2)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C27H40N/c1-19-16-21(26(2,3)4)14-15-22(19)25-17-23(20-12-10-9-11-13-20)24(18-28(25)8)27(5,6)7/h14-18,20H,9-13H2,1-8H3/q+1
InChIKeyPJKQOZNVROCSNS-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.13
Rot. Bonds2

About 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium

5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium (PubChem CID 167358217) has the molecular formula C27H40N+ and a molecular weight of 378.62 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
PubChem CID167358217
Molecular FormulaC27H40N+
Molecular Weight378.62 g/mol
Exact Mass378.32
IUPAC Name5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(C2CCCCC2)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C27H40N/c1-19-16-21(26(2,3)4)14-15-22(19)25-17-23(20-12-10-9-11-13-20)24(18-28(25)8)27(5,6)7/h14-18,20H,9-13H2,1-8H3/q+1
InChIKeyPJKQOZNVROCSNS-UHFFFAOYSA-N
XLogP7.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.13
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-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
[2-(5-tert-butyl-2-methylphenyl)-5-cyclopentyl-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 160731296
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
2-(4-tert-butyl-2-methylphenyl)-4-(2,4-dimethylphenyl)-1,5-dimethylpyridin-1-ium
CID 167357480
5-cyclohexyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 156621814
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 167358284
2-(4-tert-butyl-2-methylphenyl)-5-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357945
6-(5-tert-butyl-1,4-dimethylpyridin-1-ium-2-yl)-4-(7-cyclohexyl-2,3-dihydro-1H-inden-4-yl)-7-methyldibenzofuran-3-carbonitrile
CID 167358290
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium?
The IUPAC name of 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium (CID 167358217) is 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium?
The canonical SMILES for 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium is Cc1cc(C(C)(C)C)ccc1-c1cc(C2CCCCC2)c(C(C)(C)C)c[n+]1C.
What is the InChIKey of 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium?
The InChIKey is PJKQOZNVROCSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N/c1-19-16-21(26(2,3)4)14-15-22(19)25-17-23(20-12-10-9-11-13-20)24(18-28(25)8)27(5,6)7/h14-18,20H,9-13H2,1-8H3/q+1.
What are the key properties of 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium?
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium has a molecular weight of 378.62 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium is sourced from PubChem (CID 167358217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).