8-ethoxy-1-N,1-N,3-N,3-N,6-N,6-N-hexamethylpyrene-1,3,6-trisulfonamide

• ChemBase ID: 156076
• Molecular Formular: C24H29N3O7S3
• Molecular Mass: 567.69796
• Monoisotopic Mass: 567.11676328
• SMILES: CCOc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C
• Canonical SMILES: CCOc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)N(C)C)S(=O)(=O)N(C)C)S(=O)(=O)N(C)C
• InChI: InChI=1S/C24H29N3O7S3/c1-8-34-19-13-20(35(28,29)25(2)3)16-11-12-18-22(37(32,33)27(6)7)14-21(36(30,31)26(4)5)17-10-9-15(19)23(16)24(17)18/h9-14H,8H2,1-7H3
• InChIKey: ZZBMLCMOOSUCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethoxy-1-N,1-N,3-N,3-N,6-N,6-N-hexamethylpyrene-1,3,6-trisulfonamide
• IUPAC Traditional name: 8-ethoxy-1-N,1-N,3-N,3-N,6-N,6-N-hexamethylpyrene-1,3,6-trisulfonamide
• Synonyms: 8-Ethoxypyrene-1,3,6-tris(dimethylsulfonamide); 8-Ethoxy-N,N,N′,N′,N″,N″-hexamethylpyrene-1,3,6-trisulfonamide

Database IDs

• CAS Number: 127070-69-3
• MDL Number: MFCD00037527
• PubChem SID: 162250214; 24869836
• PubChem CID: 4281178

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6432129
• LogD (pH = 7.4): 1.6432129
• Log P: 1.6432129
• Molar Refractivity: 143.7883 cm^3
• Polarizability: 60.652977 Å^3
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 380 nm; λem 520 nm (Reaction product )

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~85% (TLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C24H29N3O7S3

DETAILS

Sigma Aldrich - 46125

Other Notes
Fluorogenic hydrolase substrate1