4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

C14H17ClN2O6S — CID 11581618

IUPAC4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H17N2O2S.ClHO4/c1-10-8-11(2)16(12(3)9-10)13-4-6-14(7-5-13)19(15,17)18;2-1(3,4)5/h4-9H,1-3H3,(H2,15,17,18);(H,2,3,4,5)/q+1;/p-1
InChIKeyAJBZTFFKRXFWJS-UHFFFAOYSA-M
MW376.82 g/mol
LogP-3.22
Rot. Bonds2

About 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (PubChem CID 11581618) has the molecular formula C14H17ClN2O6S and a molecular weight of 376.82 g/mol. Its IUPAC name is 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
PubChem CID11581618
Molecular FormulaC14H17ClN2O6S
Molecular Weight376.82 g/mol
Exact Mass376.05
IUPAC Name4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H17N2O2S.ClHO4/c1-10-8-11(2)16(12(3)9-10)13-4-6-14(7-5-13)19(15,17)18;2-1(3,4)5/h4-9H,1-3H3,(H2,15,17,18);(H,2,3,4,5)/q+1;/p-1
InChIKeyAJBZTFFKRXFWJS-UHFFFAOYSA-M
XLogP-3.22
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 5-3.22
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-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The IUPAC name of 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (CID 11581618) is 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.
What is the SMILES notation for 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The canonical SMILES for 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The InChIKey is AJBZTFFKRXFWJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2O2S.ClHO4/c1-10-8-11(2)16(12(3)9-10)13-4-6-14(7-5-13)19(15,17)18;2-1(3,4)5/h4-9H,1-3H3,(H2,15,17,18);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate has a molecular weight of 376.82 g/mol, XLogP of -3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is sourced from PubChem (CID 11581618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).