4-[4-(dimethylamino)phenyl]-2,6-diphenyl-1λ4-thiopyran-1-ylium perchlorate

• ChemBase ID: 157322
• Molecular Formular: C25H22ClNO4S
• Molecular Mass: 467.96448
• Monoisotopic Mass: 467.09580687
• SMILES: CN(C)c1ccc(cc1)c1cc([s+]c(c1)c1ccccc1)c1ccccc1.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CN(c1ccc(cc1)c1cc([s+]c(c1)c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H22NS.ClHO4/c1-26(2)23-15-13-19(14-16-23)22-17-24(20-9-5-3-6-10-20)27-25(18-22)21-11-7-4-8-12-21;2-1(3,4)5/h3-18H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: WPXOZDYAIYMJBU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)phenyl]-2,6-diphenyl-1λ^4-thiopyran-1-ylium perchlorate
• IUPAC Traditional name: 4-[4-(dimethylamino)phenyl]-2,6-diphenyl-1λ^4-thiopyran-1-ylium perchlorate
• Synonyms: 4-[4-(Dimethylamino)phenyl]-2,6-diphenylthiopyrylium perchlorate; Iodide ionophore I; 4-[4-(二甲基氨基)苯基]-2,6-二苯基硫代吡喃鎓高氯酸盐; 碘离子载体 I

Database IDs

• CAS Number: 14039-00-0
• MDL Number: MFCD00043751
• PubChem SID: 24882184; 162251459
• PubChem CID: 16217631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.6715207
• LogD (pH = 7.4): 5.681948
• Log P: 5.682098
• Molar Refractivity: 135.7736 cm^3
• Polarizability: 48.805695 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C25H22ClNO4S

DETAILS

Sigma Aldrich - 61928

General description
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Other Notes
Ionophore used in the detection of I- with Ag+ by titration using an inidicator electrode1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH