5-(dimethylamino)-N-{5-[5-(dimethylamino)naphthalene-1-sulfonamido]pentyl}naphthalene-1-sulfonamide

• ChemBase ID: 133242
• Molecular Formular: C29H36N4O4S2
• Molecular Mass: 568.75054
• Monoisotopic Mass: 568.21779765
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)C
• InChI: InChI=1S/C29H36N4O4S2/c1-32(2)26-16-8-14-24-22(26)12-10-18-28(24)38(34,35)30-20-6-5-7-21-31-39(36,37)29-19-11-13-23-25(29)15-9-17-27(23)33(3)4/h8-19,30-31H,5-7,20-21H2,1-4H3
• InChIKey: USJKPOZTSFSPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-N-{5-[5-(dimethylamino)naphthalene-1-sulfonamido]pentyl}naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-(dimethylamino)-N-{5-[5-(dimethylamino)naphthalene-1-sulfonamido]pentyl}naphthalene-1-sulfonamide
• Synonyms: Pentane-1,5-bis(dimethylaminonaphthalenesulfonamide); Didansylcadaverine

Database IDs

• CAS Number: 55521-24-9
• MDL Number: MFCD00056585
• PubChem SID: 162227519; 24893932
• PubChem CID: 108731

CALCULATED PROPERTIES

• Acid pKa: 9.612918
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.5417843
• LogD (pH = 7.4): 4.6474924
• Log P: 4.651313
• Molar Refractivity: 160.1248 cm^3
• Polarizability: 64.34419 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C