5-(dimethylamino)-N-[2-(1-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-1H-imidazol-4-yl)ethyl]naphthalene-1-sulfonamide

• ChemBase ID: 131395
• Molecular Formular: C29H31N5O4S2
• Molecular Mass: 577.71754
• Monoisotopic Mass: 577.1817465
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCc1cn(cn1)S(=O)(=O)c1cccc2c1cccc2N(C)C
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCc1ncn(c1)S(=O)(=O)c1cccc2c1cccc2N(C)C)C
• InChI: InChI=1S/C29H31N5O4S2/c1-32(2)26-13-5-11-24-22(26)9-7-15-28(24)39(35,36)31-18-17-21-19-34(20-30-21)40(37,38)29-16-8-10-23-25(29)12-6-14-27(23)33(3)4/h5-16,19-20,31H,17-18H2,1-4H3
• InChIKey: RVHKMZWEMHGHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-N-[2-(1-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-1H-imidazol-4-yl)ethyl]naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-(dimethylamino)-N-(2-{1-[5-(dimethylamino)naphthalen-1-ylsulfonyl]imidazol-4-yl}ethyl)naphthalene-1-sulfonamide
• Synonyms: Didansylhistamine

Database IDs

• CAS Number: 17598-94-6
• PubChem SID: 24894301; 162225673
• PubChem CID: 71308440

CALCULATED PROPERTIES

• Acid pKa: 9.912729
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.7380705
• LogD (pH = 7.4): 3.849157
• Log P: 3.8518555
• Molar Refractivity: 159.6351 cm^3
• Polarizability: 64.0695 Å^3
• Polar Surface Area: 104.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3