4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate

C27H27ClN2O6S — CID 10768870

IUPAC4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H27N2O2S.ClHO4/c1-20(2)26-17-24(22-9-5-3-6-10-22)18-27(23-11-7-4-8-12-23)29(26)19-21-13-15-25(16-14-21)32(28,30)31;2-1(3,4)5/h3-18,20H,19H2,1-2H3,(H2,28,30,31);(H,2,3,4,5)/q+1;/p-1
InChIKeyCTCGEPMTRZYMQT-UHFFFAOYSA-M
MW543.04 g/mol
LogP0.37
Rot. Bonds6

About 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate

4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (PubChem CID 10768870) has the molecular formula C27H27ClN2O6S and a molecular weight of 543.04 g/mol. Its IUPAC name is 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
PubChem CID10768870
Molecular FormulaC27H27ClN2O6S
Molecular Weight543.04 g/mol
Exact Mass542.13
IUPAC Name4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H27N2O2S.ClHO4/c1-20(2)26-17-24(22-9-5-3-6-10-22)18-27(23-11-7-4-8-12-23)29(26)19-21-13-15-25(16-14-21)32(28,30)31;2-1(3,4)5/h3-18,20H,19H2,1-2H3,(H2,28,30,31);(H,2,3,4,5)/q+1;/p-1
InChIKeyCTCGEPMTRZYMQT-UHFFFAOYSA-M
XLogP0.37
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 50.37
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-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (CID 10768870) is 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The InChIKey is CTCGEPMTRZYMQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N2O2S.ClHO4/c1-20(2)26-17-24(22-9-5-3-6-10-22)18-27(23-11-7-4-8-12-23)29(26)19-21-13-15-25(16-14-21)32(28,30)31;2-1(3,4)5/h3-18,20H,19H2,1-2H3,(H2,28,30,31);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate has a molecular weight of 543.04 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10768870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).