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

C25H31ClN2O5S — CID 24995233

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

4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate (PubChem CID 24995233) has the molecular formula C25H31ClN2O5S and a molecular weight of 507.05 g/mol. Its IUPAC name is 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate.

Molecular Properties

• Compound Name: 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate
• PubChem CID: 24995233
• Molecular Formula: C25H31ClN2O5S
• Molecular Weight: 507.05 g/mol
• Exact Mass: 506.16
• IUPAC Name: 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+2]([O-])[O-]
• InChI: InChI=1S/C25H31N2O2S.ClO3/c1-18(2)24-16-22(21-8-6-5-7-9-21)17-25(19(3)4)27(24)15-14-20-10-12-23(13-11-20)30(26,28)29;2-1(3)4/h5-13,16-19H,14-15H2,1-4H3,(H2,26,28,29);/q+1;-1
• InChIKey: RLFBSPYJRMQVRC-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 133.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.05
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate?

The IUPAC name of 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate (CID 24995233) is 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate.

What is the SMILES notation for 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate?

The canonical SMILES for 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+2]([O-])[O-].

What is the InChIKey of 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate?

The InChIKey is RLFBSPYJRMQVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O2S.ClO3/c1-18(2)24-16-22(21-8-6-5-7-9-21)17-25(19(3)4)27(24)15-14-20-10-12-23(13-11-20)30(26,28)29;2-1(3)4/h5-13,16-19H,14-15H2,1-4H3,(H2,26,28,29);/q+1;-1.

What are the key properties of 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate?

4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate has a molecular weight of 507.05 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate is sourced from PubChem (CID 24995233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).