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

C18H25ClN2O6S — CID 10477954

IUPAC4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H25N2O2S.ClHO4/c1-13(2)18-12-14(3)11-15(4)20(18)10-9-16-5-7-17(8-6-16)23(19,21)22;2-1(3,4)5/h5-8,11-13H,9-10H2,1-4H3,(H2,19,21,22);(H,2,3,4,5)/q+1;/p-1
InChIKeyLRDMJDYQKSQVTK-UHFFFAOYSA-M
MW432.93 g/mol
LogP-2.15
Rot. Bonds5

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

4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 10477954) has the molecular formula C18H25ClN2O6S and a molecular weight of 432.93 g/mol. Its IUPAC name is 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID10477954
Molecular FormulaC18H25ClN2O6S
Molecular Weight432.93 g/mol
Exact Mass432.11
IUPAC Name4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H25N2O2S.ClHO4/c1-13(2)18-12-14(3)11-15(4)20(18)10-9-16-5-7-17(8-6-16)23(19,21)22;2-1(3,4)5/h5-8,11-13H,9-10H2,1-4H3,(H2,19,21,22);(H,2,3,4,5)/q+1;/p-1
InChIKeyLRDMJDYQKSQVTK-UHFFFAOYSA-M
XLogP-2.15
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 5-2.15
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-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 10477954) is 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is LRDMJDYQKSQVTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25N2O2S.ClHO4/c1-13(2)18-12-14(3)11-15(4)20(18)10-9-16-5-7-17(8-6-16)23(19,21)22;2-1(3,4)5/h5-8,11-13H,9-10H2,1-4H3,(H2,19,21,22);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 432.93 g/mol, XLogP of -2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10477954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).