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

C25H31ClN2O6S — CID 10602116

IUPAC4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H31N2O2S.ClHO4/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)5/h5-13,16-19H,14-15H2,1-4H3,(H2,26,28,29);(H,2,3,4,5)/q+1;/p-1
InChIKeyQAVPCTWLRGQUHF-UHFFFAOYSA-M
MW523.05 g/mol
LogP0.02
Rot. Bonds7

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

4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate (PubChem CID 10602116) has the molecular formula C25H31ClN2O6S and a molecular weight of 523.05 g/mol. Its IUPAC name is 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate
PubChem CID10602116
Molecular FormulaC25H31ClN2O6S
Molecular Weight523.05 g/mol
Exact Mass522.16
IUPAC Name4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H31N2O2S.ClHO4/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)5/h5-13,16-19H,14-15H2,1-4H3,(H2,26,28,29);(H,2,3,4,5)/q+1;/p-1
InChIKeyQAVPCTWLRGQUHF-UHFFFAOYSA-M
XLogP0.02
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.05
LogP ≤ 50.02
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-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate (CID 10602116) is 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate?
The InChIKey is QAVPCTWLRGQUHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31N2O2S.ClHO4/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)5/h5-13,16-19H,14-15H2,1-4H3,(H2,26,28,29);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate?
4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide perchlorate has a molecular weight of 523.05 g/mol, XLogP of 0.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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 perchlorate is sourced from PubChem (CID 10602116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).