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

C30H25ClN2O6S — CID 11721174

IUPAC4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESNS(=O)(=O)c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H25N2O2S.ClHO4/c31-35(33,34)28-18-16-23(17-19-28)22-32-29(25-12-6-2-7-13-25)20-27(24-10-4-1-5-11-24)21-30(32)26-14-8-3-9-15-26;2-1(3,4)5/h1-21H,22H2,(H2,31,33,34);(H,2,3,4,5)/q+1;/p-1
InChIKeyCBGHNTRLMBOUKX-UHFFFAOYSA-M
MW577.06 g/mol
LogP0.91
Rot. Bonds6

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

4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (PubChem CID 11721174) has the molecular formula C30H25ClN2O6S and a molecular weight of 577.06 g/mol. Its IUPAC name is 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
PubChem CID11721174
Molecular FormulaC30H25ClN2O6S
Molecular Weight577.06 g/mol
Exact Mass576.11
IUPAC Name4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESNS(=O)(=O)c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C30H25N2O2S.ClHO4/c31-35(33,34)28-18-16-23(17-19-28)22-32-29(25-12-6-2-7-13-25)20-27(24-10-4-1-5-11-24)21-30(32)26-14-8-3-9-15-26;2-1(3,4)5/h1-21H,22H2,(H2,31,33,34);(H,2,3,4,5)/q+1;/p-1
InChIKeyCBGHNTRLMBOUKX-UHFFFAOYSA-M
XLogP0.91
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 50.91
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-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (CID 11721174) is 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is NS(=O)(=O)c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The InChIKey is CBGHNTRLMBOUKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H25N2O2S.ClHO4/c31-35(33,34)28-18-16-23(17-19-28)22-32-29(25-12-6-2-7-13-25)20-27(24-10-4-1-5-11-24)21-30(32)26-14-8-3-9-15-26;2-1(3,4)5/h1-21H,22H2,(H2,31,33,34);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate has a molecular weight of 577.06 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 11721174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).