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

C28H29ClN2O6S — CID 10745371

IUPAC4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N2O2S.ClHO4/c1-2-3-14-26-19-25(23-10-6-4-7-11-23)20-28(24-12-8-5-9-13-24)30(26)21-22-15-17-27(18-16-22)33(29,31)32;2-1(3,4)5/h4-13,15-20H,2-3,14,21H2,1H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1
InChIKeyHZKYSOLVHGQUIB-UHFFFAOYSA-M
MW557.07 g/mol
LogP0.59
Rot. Bonds8

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

4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (PubChem CID 10745371) has the molecular formula C28H29ClN2O6S and a molecular weight of 557.07 g/mol. Its IUPAC name is 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
PubChem CID10745371
Molecular FormulaC28H29ClN2O6S
Molecular Weight557.07 g/mol
Exact Mass556.14
IUPAC Name4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N2O2S.ClHO4/c1-2-3-14-26-19-25(23-10-6-4-7-11-23)20-28(24-12-8-5-9-13-24)30(26)21-22-15-17-27(18-16-22)33(29,31)32;2-1(3,4)5/h4-13,15-20H,2-3,14,21H2,1H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1
InChIKeyHZKYSOLVHGQUIB-UHFFFAOYSA-M
XLogP0.59
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 50.59
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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Related Compounds

1-N-(4-Sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium
CID 5289159
4-(2,6-Dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10836786
2,6-Dimethyl-4-phenyl-1-(4-sulfamoyl-phenyl)-pyridinium; perchlorate
CID 10836787
4-tert-butyl-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 672067
N-{3-[2-(2-pyridinyl)ethyl]phenyl}-2-naphthalenesulfonamide
CID 1327896
4'',5''-Difluoro-2''-(6-methyl-pyridin-3-yl)-biphenyl-4-sulfonic acid amide
CID 10713528
4'',5''-Difluoro-2''-(5-methyl-pyridin-2-yl)-biphenyl-4-sulfonic acid amide
CID 10784741
N,N-dimethyl-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydrocarbazol-3-amine
CID 16222450
2-(4-Methylphenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58210632
2-(4-Methylpiperidin-1-yl)sulfonyl-6-(4-propan-2-ylphenyl)pyridine
CID 58210955
2-Phenyl-6-(4-phenylpiperidin-1-yl)sulfonylpyridine
CID 58211112
1-[1-(benzenesulfonyl)-2-methyl-5-phenylpyrrol-3-yl]-N-methylmethanamine
CID 66925141

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (CID 10745371) is 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The InChIKey is HZKYSOLVHGQUIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N2O2S.ClHO4/c1-2-3-14-26-19-25(23-10-6-4-7-11-23)20-28(24-12-8-5-9-13-24)30(26)21-22-15-17-27(18-16-22)33(29,31)32;2-1(3,4)5/h4-13,15-20H,2-3,14,21H2,1H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate has a molecular weight of 557.07 g/mol, XLogP of 0.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butyl-4,6-diphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10745371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).