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

• ChemBase ID: 131488
• Molecular Formular: C30H34N4O8S4
• Molecular Mass: 706.87296
• Monoisotopic Mass: 706.12594807
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CSSCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)O
• Canonical SMILES: OC(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CSSCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C30H34N4O8S4/c1-33(2)25-13-5-11-21-19(25)9-7-15-27(21)45(39,40)31-23(29(35)36)17-43-44-18-24(30(37)38)32-46(41,42)28-16-8-10-20-22(28)12-6-14-26(20)34(3)4/h5-16,23-24,31-32H,17-18H2,1-4H3,(H,35,36)(H,37,38)
• InChIKey: MGNAZESEUVNMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-carboxy-2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid
• IUPAC Traditional name: 3-({2-carboxy-2-[5-(dimethylamino)naphthalene-1-sulfonamido]ethyl}disulfanyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid
• Synonyms: N,N′-Didansyl-L-cystine

Database IDs

• CAS Number: 18468-46-7
• MDL Number: MFCD00038391
• PubChem SID: 162225766; 24893245
• PubChem CID: 619496

CALCULATED PROPERTIES

• Acid pKa: 2.6396852
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.1334609
• LogD (pH = 7.4): -3.2522054
• Log P: 0.40733534
• Molar Refractivity: 183.017 cm^3
• Polarizability: 73.39195 Å^3
• Polar Surface Area: 173.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C