sodium 1-{[3-({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate

• ChemBase ID: 165374
• Molecular Formular: C21H24N3NaO9S4
• Molecular Mass: 613.67973
• Monoisotopic Mass: 613.02930764
• SMILES: c1cc(c2c(c1)c(ccc2)S(=O)(=O)NCCSSCCC(=O)ON1C(=O)CC(C1=O)S(=O)(=O)[O-])N(C)C.[Na+]
• Canonical SMILES: O=C(ON1C(=O)CC(C1=O)S(=O)(=O)[O-])CCSSCCNS(=O)(=O)c1cccc2c1cccc2N(C)C.[Na+]
• InChI: InChI=1S/C21H25N3O9S4.Na/c1-23(2)16-7-3-6-15-14(16)5-4-8-17(15)36(28,29)22-10-12-35-34-11-9-20(26)33-24-19(25)13-18(21(24)27)37(30,31)32;/h3-8,18,22H,9-13H2,1-2H3,(H,30,31,32);/q;+1/p-1
• InChIKey: XBLNUDOTHYPOOO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-{[3-({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• IUPAC Traditional name: sodium 1-{[3-({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)propanoyl]oxy}-2,5-dioxopyrrolidine-3-sulfonate
• Synonyms: 3-[[2-[[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]amino]ethyl]dithio]propanoic Acid 2,5-Dioxo-3-sulfo-1-pyrrolidinyl Ester, Sodium Salt; 2-(Dansylsulfonamido)ethyl-3-(N-sulfosuccinimidylcarboxy)ethyl Disulfide, Sodium Salt

Database IDs

• CAS Number: 1024168-37-3
• PubChem SID: 162259507
• PubChem CID: 4613628

CALCULATED PROPERTIES

• Acid pKa: -1.4597371
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -0.65833235
• LogD (pH = 7.4): -1.1799573
• Log P: 0.13764301
• Molar Refractivity: 139.4203 cm^3
• Polarizability: 56.678158 Å^3
• Polar Surface Area: 170.29 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D181900

A fluroescent reagent for the quantification of amines.