1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate

C24H28ClNO6 — CID 24892494

IUPAC1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate
SMILESCCOC(C[n+]1c(-c2ccccc2)cc(C)cc1-c1ccccc1)OCC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H28NO2.ClHO4/c1-4-26-24(27-5-2)18-25-22(20-12-8-6-9-13-20)16-19(3)17-23(25)21-14-10-7-11-15-21;2-1(3,4)5/h6-17,24H,4-5,18H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXTFGOEXSYIRILF-UHFFFAOYSA-M
MW461.94 g/mol
LogP0.26
Rot. Bonds8

About 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate

1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate (PubChem CID 24892494) has the molecular formula C24H28ClNO6 and a molecular weight of 461.94 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate
PubChem CID24892494
Molecular FormulaC24H28ClNO6
Molecular Weight461.94 g/mol
Exact Mass461.16
IUPAC Name1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate
SMILESCCOC(C[n+]1c(-c2ccccc2)cc(C)cc1-c1ccccc1)OCC.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H28NO2.ClHO4/c1-4-26-24(27-5-2)18-25-22(20-12-8-6-9-13-20)16-19(3)17-23(25)21-14-10-7-11-15-21;2-1(3,4)5/h6-17,24H,4-5,18H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXTFGOEXSYIRILF-UHFFFAOYSA-M
XLogP0.26
TPSA114.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate?
The IUPAC name of 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate (CID 24892494) is 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate?
The canonical SMILES for 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate is CCOC(C[n+]1c(-c2ccccc2)cc(C)cc1-c1ccccc1)OCC.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate?
The InChIKey is XTFGOEXSYIRILF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28NO2.ClHO4/c1-4-26-24(27-5-2)18-25-22(20-12-8-6-9-13-20)16-19(3)17-23(25)21-14-10-7-11-15-21;2-1(3,4)5/h6-17,24H,4-5,18H2,1-3H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate?
1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate has a molecular weight of 461.94 g/mol, XLogP of 0.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-4-methyl-2,6-diphenylpyridin-1-ium perchlorate is sourced from PubChem (CID 24892494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).