4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium

C27H30N+ — CID 140802295

IUPAC4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium
SMILESCc1ccccc1-c1cc(C2CC3CCC2CC3)c(-c2ccccc2)c[n+]1C
InChIInChI=1S/C27H30N/c1-19-8-6-7-11-23(19)27-17-25(24-16-20-12-14-22(24)15-13-20)26(18-28(27)2)21-9-4-3-5-10-21/h3-11,17-18,20,22,24H,12-16H2,1-2H3/q+1
InChIKeyQCYRJSPVEBWJKO-UHFFFAOYSA-N
MW368.54 g/mol
LogP6.45
Rot. Bonds3

About 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium

4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium (PubChem CID 140802295) has the molecular formula C27H30N+ and a molecular weight of 368.54 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium
PubChem CID140802295
Molecular FormulaC27H30N+
Molecular Weight368.54 g/mol
Exact Mass368.24
IUPAC Name4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium
SMILESCc1ccccc1-c1cc(C2CC3CCC2CC3)c(-c2ccccc2)c[n+]1C
InChIInChI=1S/C27H30N/c1-19-8-6-7-11-23(19)27-17-25(24-16-20-12-14-22(24)15-13-20)26(18-28(27)2)21-9-4-3-5-10-21/h3-11,17-18,20,22,24H,12-16H2,1-2H3/q+1
InChIKeyQCYRJSPVEBWJKO-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium?
The IUPAC name of 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium (CID 140802295) is 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium.
What is the SMILES notation for 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium?
The canonical SMILES for 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium is Cc1ccccc1-c1cc(C2CC3CCC2CC3)c(-c2ccccc2)c[n+]1C.
What is the InChIKey of 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium?
The InChIKey is QCYRJSPVEBWJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N/c1-19-8-6-7-11-23(19)27-17-25(24-16-20-12-14-22(24)15-13-20)26(18-28(27)2)21-9-4-3-5-10-21/h3-11,17-18,20,22,24H,12-16H2,1-2H3/q+1.
What are the key properties of 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium?
4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-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 4-(2-bicyclo[2.2.2]octanyl)-1-methyl-2-(2-methylphenyl)-5-phenylpyridin-1-ium is sourced from PubChem (CID 140802295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).