5-(dimethylamino)-N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}naphthalene-1-sulfonamide

• ChemBase ID: 131015
• Molecular Formular: C28H34N4O4S2
• Molecular Mass: 554.72396
• Monoisotopic Mass: 554.20214759
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)C
• InChI: InChI=1S/C28H34N4O4S2/c1-31(2)25-15-7-13-23-21(25)11-9-17-27(23)37(33,34)29-19-5-6-20-30-38(35,36)28-18-10-12-22-24(28)14-8-16-26(22)32(3)4/h7-18,29-30H,5-6,19-20H2,1-4H3
• InChIKey: NNHHCCHSWPGUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-(dimethylamino)-N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}naphthalene-1-sulfonamide
• Synonyms: Dansyl-putrescine; Didansyl-1,4-diaminobutane

Database IDs

• CAS Number: 13285-10-4
• MDL Number: MFCD00056584
• PubChem SID: 162225293; 24894276
• PubChem CID: 598792

CALCULATED PROPERTIES

• Acid pKa: 9.612915
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.0972157
• LogD (pH = 7.4): 4.202924
• Log P: 4.206744
• Molar Refractivity: 155.5238 cm^3
• Polarizability: 62.500095 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: 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