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

C15H19ClN2O6S — CID 11675510

IUPAC4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H19N2O2S.ClHO4/c1-11-8-12(2)17(13(3)9-11)10-14-4-6-15(7-5-14)20(16,18)19;2-1(3,4)5/h4-9H,10H2,1-3H3,(H2,16,18,19);(H,2,3,4,5)/q+1;/p-1
InChIKeyIVIJGCKXZCKAAS-UHFFFAOYSA-M
MW390.85 g/mol
LogP-3.16
Rot. Bonds3

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

4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (PubChem CID 11675510) has the molecular formula C15H19ClN2O6S and a molecular weight of 390.85 g/mol. Its IUPAC name is 4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
PubChem CID11675510
Molecular FormulaC15H19ClN2O6S
Molecular Weight390.85 g/mol
Exact Mass390.07
IUPAC Name4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H19N2O2S.ClHO4/c1-11-8-12(2)17(13(3)9-11)10-14-4-6-15(7-5-14)20(16,18)19;2-1(3,4)5/h4-9H,10H2,1-3H3,(H2,16,18,19);(H,2,3,4,5)/q+1;/p-1
InChIKeyIVIJGCKXZCKAAS-UHFFFAOYSA-M
XLogP-3.16
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 5-3.16
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)methyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (CID 11675510) is 4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is Cc1cc(C)[n+](Cc2ccc(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)methyl]benzenesulfonamide perchlorate?
The InChIKey is IVIJGCKXZCKAAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N2O2S.ClHO4/c1-11-8-12(2)17(13(3)9-11)10-14-4-6-15(7-5-14)20(16,18)19;2-1(3,4)5/h4-9H,10H2,1-3H3,(H2,16,18,19);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
4-[(2,4,6-trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate has a molecular weight of 390.85 g/mol, XLogP of -3.16, 3 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)methyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 11675510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).