5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

C27H30N+ — CID 140777923

IUPAC5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2cccc(C3CC4CCC3CC4)c2)c[n+]1C
InChIInChI=1S/C27H30N/c1-19-6-3-4-9-25(19)27-15-14-24(18-28(27)2)22-7-5-8-23(17-22)26-16-20-10-12-21(26)13-11-20/h3-9,14-15,17-18,20-21,26H,10-13,16H2,1-2H3/q+1
InChIKeyQMDZQTARQXFKQM-UHFFFAOYSA-N
MW368.54 g/mol
LogP6.45
Rot. Bonds3

About 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium

5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 140777923) has the molecular formula C27H30N+ and a molecular weight of 368.54 g/mol. Its IUPAC name is 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

Compound Name5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
PubChem CID140777923
Molecular FormulaC27H30N+
Molecular Weight368.54 g/mol
Exact Mass368.24
IUPAC Name5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
SMILESCc1ccccc1-c1ccc(-c2cccc(C3CC4CCC3CC4)c2)c[n+]1C
InChIInChI=1S/C27H30N/c1-19-6-3-4-9-25(19)27-15-14-24(18-28(27)2)22-7-5-8-23(17-22)26-16-20-10-12-21(26)13-11-20/h3-9,14-15,17-18,20-21,26H,10-13,16H2,1-2H3/q+1
InChIKeyQMDZQTARQXFKQM-UHFFFAOYSA-N
XLogP6.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 56.45
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

4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium
CID 140802295
5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159678541
5-(3-cyclohexylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 160511733
5-[4-(4-cyclopentylcyclohexyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777927
5-[4-(3-cyclopentylcyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777940
5-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(3-deuteriospiro[5.5]undecan-3-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(4-spiro[5.5]undecan-3-ylphenyl)pyridin-1-ium
CID 160708706
5-(4-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2(36),3,5,7,9,11(35),12,14,16(34),17,19,21(33),22(32),23,25,27(31),28-octadecaenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 171043690
5-(3-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-(4-cyclopentylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-(1-deuteriocyclopentyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159361372
4-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylpyridine
CID 129074799
6-(2-bicyclo[2.2.2]octanyl)-1-[4-(2,6-dimethylphenyl)-2-methylphenyl]-2-methylisoquinolin-2-ium
CID 155638658
5-[4-(2-deuterio-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140777813
5-[4-[cyclohexyl(dideuterio)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[4-(cyclohexylmethyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;5-[3-[dideuterio-(3-methylcyclopentyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 159795295

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The IUPAC name of 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 140777923) is 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium.
What is the SMILES notation for 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The canonical SMILES for 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is Cc1ccccc1-c1ccc(-c2cccc(C3CC4CCC3CC4)c2)c[n+]1C.
What is the InChIKey of 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
The InChIKey is QMDZQTARQXFKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N/c1-19-6-3-4-9-25(19)27-15-14-24(18-28(27)2)22-7-5-8-23(17-22)26-16-20-10-12-21(26)13-11-20/h3-9,14-15,17-18,20-21,26H,10-13,16H2,1-2H3/q+1.
What are the key properties of 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium?
5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 368.54 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-bicyclo[2.2.2]octanyl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 140777923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).