2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate

C26H24ClNO4 — CID 12694583

IUPAC2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H24N.ClHO4/c1-21-19-25(23-13-7-3-8-14-23)20-26(24-15-9-4-10-16-24)27(21)18-17-22-11-5-2-6-12-22;2-1(3,4)5/h2-16,19-20H,17-18H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDJTVVDPKVNUUDF-UHFFFAOYSA-M
MW449.93 g/mol
LogP1.10
Rot. Bonds5

About 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate

2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate (PubChem CID 12694583) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate.

Molecular Properties

Compound Name2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate
PubChem CID12694583
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H24N.ClHO4/c1-21-19-25(23-13-7-3-8-14-23)20-26(24-15-9-4-10-16-24)27(21)18-17-22-11-5-2-6-12-22;2-1(3,4)5/h2-16,19-20H,17-18H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyDJTVVDPKVNUUDF-UHFFFAOYSA-M
XLogP1.10
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate?
The IUPAC name of 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate (CID 12694583) is 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate.
What is the SMILES notation for 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate?
The canonical SMILES for 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate is Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate?
The InChIKey is DJTVVDPKVNUUDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24N.ClHO4/c1-21-19-25(23-13-7-3-8-14-23)20-26(24-15-9-4-10-16-24)27(21)18-17-22-11-5-2-6-12-22;2-1(3,4)5/h2-16,19-20H,17-18H2,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate?
2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate has a molecular weight of 449.93 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-diphenyl-1-(2-phenylethyl)pyridin-1-ium perchlorate is sourced from PubChem (CID 12694583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).