5-(dimethylamino)-N-{3-[5-(dimethylamino)naphthalene-1-sulfonamido]propyl}naphthalene-1-sulfonamide

• ChemBase ID: 131235
• Molecular Formular: C27H32N4O4S2
• Molecular Mass: 540.69738
• Monoisotopic Mass: 540.18649752
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)C
• InChI: InChI=1S/C27H32N4O4S2/c1-30(2)24-14-5-12-22-20(24)10-7-16-26(22)36(32,33)28-18-9-19-29-37(34,35)27-17-8-11-21-23(27)13-6-15-25(21)31(3)4/h5-8,10-17,28-29H,9,18-19H2,1-4H3
• InChIKey: GVQXAPGVWXVSSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-N-{3-[5-(dimethylamino)naphthalene-1-sulfonamido]propyl}naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-(dimethylamino)-N-{3-[5-(dimethylamino)naphthalene-1-sulfonamido]propyl}naphthalene-1-sulfonamide
• Synonyms: Didansyl-1,3-diaminopropane

Database IDs

• CAS Number: 64144-62-3
• MDL Number: MFCD00056583
• PubChem SID: 162225513; 24894289
• PubChem CID: 4575977

CALCULATED PROPERTIES

• Acid pKa: 9.612767
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5798538
• LogD (pH = 7.4): 3.68556
• Log P: 3.6893814
• Molar Refractivity: 150.8792 cm^3
• Polarizability: 60.656155 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: yellow to green powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C