2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylquinolin-1-ium iodide

• ChemBase ID: 111022
• Molecular Formular: C21H23IN2
• Molecular Mass: 430.32519
• Monoisotopic Mass: 430.09059675
• SMILES: [I-].CC[n+]1c(/C=C/c2ccc(cc2)N(C)C)ccc2c1cccc2
• Canonical SMILES: CC[n+]1c(/C=C/c2ccc(cc2)N(C)C)ccc2c1cccc2.[I-]
• InChI: InChI=1S/C21H23N2.HI/c1-4-23-20(16-12-18-7-5-6-8-21(18)23)15-11-17-9-13-19(14-10-17)22(2)3;/h5-16H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: JOLANDVPGMEGLK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylquinolin-1-ium iodide
• IUPAC Traditional name: 2-{2-[4-(dimethylamino)phenyl]ethenyl}-1-ethylquinolin-1-ium iodide
• Synonyms: QUINALDINE RED; 2-(4-Dimethylaminostyryl)-1-ethylquinolinium iodide; Quinaldine Red

Database IDs

• CAS Number: 117-92-0
• EC Number: 204-221-5
• MDL Number: MFCD00011968
• Beilstein Number: 3798055
• PubChem SID: 24852005; 162097001
• PubChem CID: 5702759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.33775437
• LogD (pH = 7.4): 0.40269354
• Log P: 0.40358767
• Molar Refractivity: 100.8186 cm^3
• Polarizability: 38.986847 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 528 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C21H23IN2

DETAILS

MP Biomedicals - 05217450

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 201316

Packaging
5, 25 g in glass bottle