3,6-bis(diethylamino)-9-[4-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}sulfamoyl)-2-sulfonatophenyl]-10λ4-xanthen-10-ylium

• ChemBase ID: 154086
• Molecular Formular: C37H44N4O10S2
• Molecular Mass: 768.89606
• Monoisotopic Mass: 768.24988563
• SMILES: CCN(CC)c1ccc2c(c1)[o+]c1cc(ccc1c2c1ccc(cc1S(=O)(=O)[O-])S(=O)(=O)NCCCCCC(=O)ON1C(=O)CCC1=O)N(CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)[o+]c1c(c2c2ccc(cc2S(=O)(=O)[O-])S(=O)(=O)NCCCCCC(=O)ON2C(=O)CCC2=O)ccc(c1)N(CC)CC)CC
• InChI: InChI=1S/C37H44N4O10S2/c1-5-39(6-2)25-13-16-28-31(22-25)50-32-23-26(40(7-3)8-4)14-17-29(32)37(28)30-18-15-27(24-33(30)53(47,48)49)52(45,46)38-21-11-9-10-12-36(44)51-41-34(42)19-20-35(41)43/h13-18,22-24,38H,5-12,19-21H2,1-4H3
• InChIKey: ZVRXEZSQXWSLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis(diethylamino)-9-[4-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}sulfamoyl)-2-sulfonatophenyl]-10λ^4-xanthen-10-ylium
• IUPAC Traditional name: 3,6-bis(diethylamino)-9-[4-({6-[(2,5-dioxopyrrolidin-1-yl)oxy]-6-oxohexyl}sulfamoyl)-2-sulfonatophenyl]-10λ^4-xanthen-10-ylium
• Synonyms: Dy-560 NHS ester

Database IDs

• CAS Number: 178623-13-7
• MDL Number: MFCD12912389
• PubChem SID: 162248225
• PubChem CID: 10147176

CALCULATED PROPERTIES

• Acid pKa: -2.1188495
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 3.205598
• LogD (pH = 7.4): 3.201275
• Log P: 4.249154
• Molar Refractivity: 201.452 cm^3
• Polarizability: 81.33343 Å^3
• Polar Surface Area: 186.67 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 568 nm; λem 588 nm in 0.1 M phosphate pH 7.0

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: for fluorescence
• Suitability: corresponds for coupling to amines
• Empirical Formula (Hill Notation): C37H44N4O10S2