2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 120467
• Molecular Formular: C17H19IN2S
• Molecular Mass: 410.31563
• Monoisotopic Mass: 410.03136762
• SMILES: [n+]1(c(sc2c1ccc(c2)C)c1ccc(N(C)C)cc1)C.[I-]
• Canonical SMILES: Cc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C.[I-]
• InChI: InChI=1S/C17H19N2S.HI/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
• InChIKey: JUUWYQFWTIMCNM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium iodide
• Synonyms: 2-(4-(dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium iodide

Database IDs

• PubChem SID: 162214820
• PubChem CID: 24761168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36783046
• LogD (pH = 7.4): 0.3709858
• Log P: 0.3710262
• Molar Refractivity: 97.1703 cm^3
• Polarizability: 34.588573 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-