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

C24H21ClN2O6S — CID 10696741

IUPAC4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H21N2O2S.ClHO4/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)26(18)22-12-14-23(15-13-22)29(25,27)28;2-1(3,4)5/h2-17H,1H3,(H2,25,27,28);(H,2,3,4,5)/q+1;/p-1
InChIKeyBDUFWGCACYWXMB-UHFFFAOYSA-M
MW500.96 g/mol
LogP-0.50
Rot. Bonds4

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

4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (PubChem CID 10696741) has the molecular formula C24H21ClN2O6S and a molecular weight of 500.96 g/mol. Its IUPAC name is 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
PubChem CID10696741
Molecular FormulaC24H21ClN2O6S
Molecular Weight500.96 g/mol
Exact Mass500.08
IUPAC Name4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H21N2O2S.ClHO4/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)26(18)22-12-14-23(15-13-22)29(25,27)28;2-1(3,4)5/h2-17H,1H3,(H2,25,27,28);(H,2,3,4,5)/q+1;/p-1
InChIKeyBDUFWGCACYWXMB-UHFFFAOYSA-M
XLogP-0.50
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 5-0.50
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-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The IUPAC name of 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (CID 10696741) is 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.
What is the SMILES notation for 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The canonical SMILES for 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The InChIKey is BDUFWGCACYWXMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N2O2S.ClHO4/c1-18-16-21(19-8-4-2-5-9-19)17-24(20-10-6-3-7-11-20)26(18)22-12-14-23(15-13-22)29(25,27)28;2-1(3,4)5/h2-17H,1H3,(H2,25,27,28);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate has a molecular weight of 500.96 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is sourced from PubChem (CID 10696741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).