1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate

C28H30ClN2O4+ — CID 54607926

IUPAC1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC[n+]1c(C)cc(-c2ccccc2)cc1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H30N2.ClHO4/c1-21-17-27(25-11-7-5-8-12-25)18-22(2)29(21)15-16-30-23(3)19-28(20-24(30)4)26-13-9-6-10-14-26;2-1(3,4)5/h5-14,17-20H,15-16H2,1-4H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyNIBCVWRXCHCQSR-UHFFFAOYSA-M
MW494.01 g/mol
LogP0.77
Rot. Bonds5

About 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate

1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate (PubChem CID 54607926) has the molecular formula C28H30ClN2O4+ and a molecular weight of 494.01 g/mol. Its IUPAC name is 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate.

Molecular Properties

Compound Name1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
PubChem CID54607926
Molecular FormulaC28H30ClN2O4+
Molecular Weight494.01 g/mol
Exact Mass493.19
IUPAC Name1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC[n+]1c(C)cc(-c2ccccc2)cc1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H30N2.ClHO4/c1-21-17-27(25-11-7-5-8-12-25)18-22(2)29(21)15-16-30-23(3)19-28(20-24(30)4)26-13-9-6-10-14-26;2-1(3,4)5/h5-14,17-20H,15-16H2,1-4H3;(H,2,3,4,5)/q+2;/p-1
InChIKeyNIBCVWRXCHCQSR-UHFFFAOYSA-M
XLogP0.77
TPSA100.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 50.77
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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Related Compounds

2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
2,4,6-trimethyl-1-[2-(2-phenylphenyl)ethyl]pyridin-1-ium perchlorate
CID 71718239
2-methyl-4,6-bis(4-methylphenyl)-1-propylpyridin-1-ium perchlorate
CID 44888108
6-methyl-8-phenylpyrido[1,2-f]phenanthridin-5-ium perchlorate
CID 2834903
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
CID 13185032
2,6-dimethyl-1-phenoxathiin-2-yl-4-phenylpyridin-1-ium perchlorate
CID 10696142
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
1-methyl-3,5-diphenylpyrazin-1-ium perchlorate
CID 12065475
5,7-dimethyl-2-phenyl-[1,3,4]selenadiazolo[3,2-a]pyrimidin-4-ium perchlorate
CID 16875670
diethyl 4-phenylpyrylium-2,6-dicarboxylate perchlorate
CID 44887846
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate
CID 10651537

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
The IUPAC name of 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate (CID 54607926) is 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate.
What is the SMILES notation for 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
The canonical SMILES for 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC[n+]1c(C)cc(-c2ccccc2)cc1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
The InChIKey is NIBCVWRXCHCQSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30N2.ClHO4/c1-21-17-27(25-11-7-5-8-12-25)18-22(2)29(21)15-16-30-23(3)19-28(20-24(30)4)26-13-9-6-10-14-26;2-1(3,4)5/h5-14,17-20H,15-16H2,1-4H3;(H,2,3,4,5)/q+2;/p-1.
What are the key properties of 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate?
1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate has a molecular weight of 494.01 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)ethyl]-2,6-dimethyl-4-phenylpyridin-1-ium perchlorate is sourced from PubChem (CID 54607926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).