3-({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)propanehydrazide

• ChemBase ID: 165373
• Molecular Formular: C17H24N4O3S3
• Molecular Mass: 428.59246
• Monoisotopic Mass: 428.10105365
• SMILES: c1ccc(c2c1c(ccc2)S(=O)(=O)NCCSSCCC(=O)NN)N(C)C
• Canonical SMILES: NNC(=O)CCSSCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C17H24N4O3S3/c1-21(2)15-7-3-6-14-13(15)5-4-8-16(14)27(23,24)19-10-12-26-25-11-9-17(22)20-18/h3-8,19H,9-12,18H2,1-2H3,(H,20,22)
• InChIKey: HQDKAFHASWURKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)propanehydrazide
• IUPAC Traditional name: 3-({2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)propanehydrazide
• Synonyms: 2-(Dansylsulfonamido)ethyl-3-(hydrazinocarboxy)ethyl Disulfide

Database IDs

• CAS Number: 887354-22-5
• PubChem SID: 162259506
• PubChem CID: 5220467

CALCULATED PROPERTIES

• Acid pKa: 9.907589
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3531288
• LogD (pH = 7.4): 1.4084715
• Log P: 1.4104317
• Molar Refractivity: 116.3147 cm^3
• Polarizability: 45.939568 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D181500

A fluroescent reagent for the quantification of aldehydres.