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

C31H27ClN2O6S — CID 10698664

IUPAC4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESNS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H27N2O2S.ClHO4/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27;2-1(3,4)5/h1-19,22-23H,20-21H2,(H2,32,34,35);(H,2,3,4,5)/q+1;/p-1
InChIKeyNWUBDNHNWKXCGR-UHFFFAOYSA-M
MW591.09 g/mol
LogP1.11
Rot. Bonds7

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

4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 10698664) has the molecular formula C31H27ClN2O6S and a molecular weight of 591.09 g/mol. Its IUPAC name is 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID10698664
Molecular FormulaC31H27ClN2O6S
Molecular Weight591.09 g/mol
Exact Mass590.13
IUPAC Name4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESNS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H27N2O2S.ClHO4/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27;2-1(3,4)5/h1-19,22-23H,20-21H2,(H2,32,34,35);(H,2,3,4,5)/q+1;/p-1
InChIKeyNWUBDNHNWKXCGR-UHFFFAOYSA-M
XLogP1.11
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.09
LogP ≤ 51.11
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-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 10698664) is 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is NWUBDNHNWKXCGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2O2S.ClHO4/c32-36(34,35)29-18-16-24(17-19-29)20-21-33-30(26-12-6-2-7-13-26)22-28(25-10-4-1-5-11-25)23-31(33)27-14-8-3-9-15-27;2-1(3,4)5/h1-19,22-23H,20-21H2,(H2,32,34,35);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 591.09 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10698664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).