2-{2-[(2,4-dimethoxyphenyl)amino]ethenyl}-1,3,3-trimethyl-3H-indol-1-ium chloride

• ChemBase ID: 103710
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: [Cl-].COc1cc(OC)c(N/C=C/C2=[N+](C)c3c(cccc3)C2(C)C)cc1
• Canonical SMILES: COc1ccc(c(c1)OC)N/C=C/C1=[N+](C)c2c(C1(C)C)cccc2.[Cl-]
• InChI: InChI=1S/C21H24N2O2.ClH/c1-21(2)16-8-6-7-9-18(16)23(3)20(21)12-13-22-17-11-10-15(24-4)14-19(17)25-5;/h6-14H,1-5H3;1H
• InChIKey: QAMCXJOYXRSXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,4-dimethoxyphenyl)amino]ethenyl}-1,3,3-trimethyl-3H-indol-1-ium chloride
• IUPAC Traditional name: 2-{2-[(2,4-dimethoxyphenyl)amino]ethenyl}-1,3,3-trimethylindol-1-ium chloride
• Synonyms: C.I. 48055; BASIC YELLOW 11

Database IDs

• CAS Number: 4208-80-4
• EC Number: 224-132-5
• PubChem SID: 162103099
• PubChem CID: 6436295

CALCULATED PROPERTIES

• Acid pKa: 18.814587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.053727
• LogD (pH = 7.4): 1.0537276
• Log P: 1.0537276
• Molar Refractivity: 114.3195 cm^3
• Polarizability: 38.999493 Å^3
• Polar Surface Area: 33.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180°C (Decomposes)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UL7175000

Product Information

• Purity: Dye Content ~40%

DETAILS

MP Biomedicals - 02152632

C.I. 48055
Dye content: ~ 40%