5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium

C28H40N+ — CID 167358019

IUPAC5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium
SMILESCc1cc(C2(C)CCC(C)(C)CC2)ccc1-c1ccc(C2CCCCC2)c[n+]1C
InChIInChI=1S/C28H40N/c1-21-19-24(28(4)17-15-27(2,3)16-18-28)12-13-25(21)26-14-11-23(20-29(26)5)22-9-7-6-8-10-22/h11-14,19-20,22H,6-10,15-18H2,1-5H3/q+1
InChIKeyXQXVSOREKWXBNE-UHFFFAOYSA-N
MW390.64 g/mol
LogP7.39
Rot. Bonds3

About 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium

5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium (PubChem CID 167358019) has the molecular formula C28H40N+ and a molecular weight of 390.64 g/mol. Its IUPAC name is 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium
PubChem CID167358019
Molecular FormulaC28H40N+
Molecular Weight390.64 g/mol
Exact Mass390.32
IUPAC Name5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium
SMILESCc1cc(C2(C)CCC(C)(C)CC2)ccc1-c1ccc(C2CCCCC2)c[n+]1C
InChIInChI=1S/C28H40N/c1-21-19-24(28(4)17-15-27(2,3)16-18-28)12-13-25(21)26-14-11-23(20-29(26)5)22-9-7-6-8-10-22/h11-14,19-20,22H,6-10,15-18H2,1-5H3/q+1
InChIKeyXQXVSOREKWXBNE-UHFFFAOYSA-N
XLogP7.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 57.39
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

5-cyclohexyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167358000
5-cyclopentyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167357792
5-cyclohexyl-2-(2,4-dimethylphenyl)-1-methylpyridin-1-ium
CID 156621814
5-cyclopentyl-2-(5-cyclopentyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365718
2-(4-cyclohexyl-2-methylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 123552926
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuteriocyclopentyl)-1-methylpyridin-1-ium
CID 167358193
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-(1,1-dimethylsilinan-4-yl)-1-methylpyridin-1-ium
CID 167357945
4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167357700
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
5-(1-deuteriocyclohexyl)-2-[5-(1-deuteriocyclohexyl)-2-methylphenyl]-1-methylpyridin-1-ium
CID 167365566
5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium
CID 167357505

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium?
The IUPAC name of 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium (CID 167358019) is 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium?
The canonical SMILES for 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium is Cc1cc(C2(C)CCC(C)(C)CC2)ccc1-c1ccc(C2CCCCC2)c[n+]1C.
What is the InChIKey of 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium?
The InChIKey is XQXVSOREKWXBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N/c1-21-19-24(28(4)17-15-27(2,3)16-18-28)12-13-25(21)26-14-11-23(20-29(26)5)22-9-7-6-8-10-22/h11-14,19-20,22H,6-10,15-18H2,1-5H3/q+1.
What are the key properties of 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium?
5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium has a molecular weight of 390.64 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 167358019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).