4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate

C23H27ClN2O6S — CID 10505384

IUPAC4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2O2S.ClHO4/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)25(22)20-10-12-21(13-11-20)28(24,26)27;2-1(3,4)5/h5-17H,1-4H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1
InChIKeyDBUXSRZOBUQIIJ-UHFFFAOYSA-M
MW495.00 g/mol
LogP-0.23
Rot. Bonds5

About 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate

4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate (PubChem CID 10505384) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate
PubChem CID10505384
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2O2S.ClHO4/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)25(22)20-10-12-21(13-11-20)28(24,26)27;2-1(3,4)5/h5-17H,1-4H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1
InChIKeyDBUXSRZOBUQIIJ-UHFFFAOYSA-M
XLogP-0.23
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 5-0.23
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-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate (CID 10505384) is 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate?
The InChIKey is DBUXSRZOBUQIIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N2O2S.ClHO4/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)25(22)20-10-12-21(13-11-20)28(24,26)27;2-1(3,4)5/h5-17H,1-4H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate?
4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate has a molecular weight of 495.00 g/mol, XLogP of -0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10505384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).