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

C16H21ClN2O6S — CID 11795548

IUPAC4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H21N2O2S.ClHO4/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20;2-1(3,4)5/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20);(H,2,3,4,5)/q+1;/p-1
InChIKeyHWOLFDQFMBYCDZ-UHFFFAOYSA-M
MW404.87 g/mol
LogP-2.97
Rot. Bonds4

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

4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 11795548) has the molecular formula C16H21ClN2O6S and a molecular weight of 404.87 g/mol. Its IUPAC name is 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID11795548
Molecular FormulaC16H21ClN2O6S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Name4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H21N2O2S.ClHO4/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20;2-1(3,4)5/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20);(H,2,3,4,5)/q+1;/p-1
InChIKeyHWOLFDQFMBYCDZ-UHFFFAOYSA-M
XLogP-2.97
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 5-2.97
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-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 11795548) is 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is HWOLFDQFMBYCDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2O2S.ClHO4/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20;2-1(3,4)5/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 404.87 g/mol, XLogP of -2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 11795548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).