4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate

C28H29ClN2O6S — CID 10507009

IUPAC4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N2O2S.ClHO4/c1-2-9-26-20-25(23-10-5-3-6-11-23)21-28(24-12-7-4-8-13-24)30(26)19-18-22-14-16-27(17-15-22)33(29,31)32;2-1(3,4)5/h3-8,10-17,20-21H,2,9,18-19H2,1H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1
InChIKeyFOQQNKBLFUZJJR-UHFFFAOYSA-M
MW557.07 g/mol
LogP0.39
Rot. Bonds8

About 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate

4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 10507009) has the molecular formula C28H29ClN2O6S and a molecular weight of 557.07 g/mol. Its IUPAC name is 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID10507009
Molecular FormulaC28H29ClN2O6S
Molecular Weight557.07 g/mol
Exact Mass556.14
IUPAC Name4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N2O2S.ClHO4/c1-2-9-26-20-25(23-10-5-3-6-11-23)21-28(24-12-7-4-8-13-24)30(26)19-18-22-14-16-27(17-15-22)33(29,31)32;2-1(3,4)5/h3-8,10-17,20-21H,2,9,18-19H2,1H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1
InChIKeyFOQQNKBLFUZJJR-UHFFFAOYSA-M
XLogP0.39
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 10507009) is 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is CCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is FOQQNKBLFUZJJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N2O2S.ClHO4/c1-2-9-26-20-25(23-10-5-3-6-11-23)21-28(24-12-7-4-8-13-24)30(26)19-18-22-14-16-27(17-15-22)33(29,31)32;2-1(3,4)5/h3-8,10-17,20-21H,2,9,18-19H2,1H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 557.07 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10507009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).