4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate

C16H21ClN2O6S — CID 10716240

IUPAC4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H21N2O2S.ClHO4/c1-11-9-12(2)18(14(4)13(11)3)10-15-5-7-16(8-6-15)21(17,19)20;2-1(3,4)5/h5-9H,10H2,1-4H3,(H2,17,19,20);(H,2,3,4,5)/q+1;/p-1
InChIKeyHZJZWALNAVKJIS-UHFFFAOYSA-M
MW404.87 g/mol
LogP-2.85
Rot. Bonds3

About 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate

4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (PubChem CID 10716240) has the molecular formula C16H21ClN2O6S and a molecular weight of 404.87 g/mol. Its IUPAC name is 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
PubChem CID10716240
Molecular FormulaC16H21ClN2O6S
Molecular Weight404.87 g/mol
Exact Mass404.08
IUPAC Name4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H21N2O2S.ClHO4/c1-11-9-12(2)18(14(4)13(11)3)10-15-5-7-16(8-6-15)21(17,19)20;2-1(3,4)5/h5-9H,10H2,1-4H3,(H2,17,19,20);(H,2,3,4,5)/q+1;/p-1
InChIKeyHZJZWALNAVKJIS-UHFFFAOYSA-M
XLogP-2.85
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 5-2.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (CID 10716240) is 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The InChIKey is HZJZWALNAVKJIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21N2O2S.ClHO4/c1-11-9-12(2)18(14(4)13(11)3)10-15-5-7-16(8-6-15)21(17,19)20;2-1(3,4)5/h5-9H,10H2,1-4H3,(H2,17,19,20);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate has a molecular weight of 404.87 g/mol, XLogP of -2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,4,6-tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10716240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).