3-(2-hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 153200
• Molecular Formular: C32H36N2O7S3
• Molecular Mass: 656.83244
• Monoisotopic Mass: 656.1684645
• SMILES: CC/C(=C/c1[n+](c2cc(ccc2s1)OC)CCO)/C=c\1/n(c2cc(ccc2s1)OC)CCO.Cc1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].OCC[n+]1c(/C=C(\C=c\2/sc3c(n2CCO)cc(cc3)OC)/CC)sc2c1cc(OC)cc2
• InChI: InChI=1S/C25H29N2O4S2.C7H8O3S/c1-4-17(13-24-26(9-11-28)20-15-18(30-2)5-7-22(20)32-24)14-25-27(10-12-29)21-16-19(31-3)6-8-23(21)33-25;1-6-2-4-7(5-3-6)11(8,9)10/h5-8,13-16,28-29H,4,9-12H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: FUAAALBHKARVSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-(2-hydroxyethyl)-2-(2-{[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl}but-1-en-1-yl)-5-methoxy-1,3-benzothiazol-3-ium tosylate
• Synonyms: 3-(2-Hydroxyethyl)-2-[2-[[3-(2-hydroxyethyl)-5-methoxy-2-benzothiazolylidene]methyl]-1-butenyl]-5-methoxybenzothiazolium tosylate; N744 tosylate

Database IDs

• CAS Number: 72616-22-9
• MDL Number: MFCD00143018
• PubChem SID: 162247339; 24724546
• PubChem CID: 71311609

CALCULATED PROPERTIES

• Acid pKa: 14.366557
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2688454
• LogD (pH = 7.4): 0.26884547
• Log P: 0.2688454
• Molar Refractivity: 157.0148 cm^3
• Polarizability: 53.132008 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ~10 mg/mL
• Apperance: purple/blue solid

Safety Information

• Storage Condition: protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C25H29N2O4S2 · C7H7O3S

DETAILS

Sigma Aldrich - N2287

Biochem/physiol Actions
Inhibitor of tau aggregation.